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PUBCHEM-ZINC04410770

MMsINC code: MMs03119898

Type: Neutral
Formula: C24H23N3O4
SMILES:   O1c2cc(ccc2OC1)C1C2=C(N=C(C)C1C(=O)Nc1nc(ccc1)C)CCCC2=O
InChI:   InChI=1/C24H23N3O4/c1-13-5-3-8-20(25-13)27-24(29)21-14(2)26-16-6-4-7-17(28)23(16)22(21)15-9-10-18-19(11-15)31-12-30-18/h3,5,8-11,21-22H,4,6-7,12H2,1-2H3,(H,25,27,29)/t21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=90.5615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.465 g/mol  logS: -3.97807  SlogP: 3.93882  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.189045  Sterimol/B1: 2.15467  Sterimol/B2: 5.53148  Sterimol/B3: 5.78618
  Sterimol/B4: 7.37843  Sterimol/L: 17.5511 
 
 Surface and Volume Properties
  Accessible surface: 678.342  Positive charged surface: 449.722  Negative charged surface: 228.619  Volume: 387
  Hydrophobic surface: 553.494  Hydrophilic surface: 124.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules


MMs03119899
PUBCHEM-ZINC04410770


MMs03119900
PUBCHEM-ZINC04410770


MMs03119901
PUBCHEM-ZINC04410770