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ASINEX-ZINC04386909

 MMsINC code: MMs00331611
Type: Neutral
Formula: C24H25N3O3
SMILES:   Oc1ccc(cc1)C1C2C(N=C(C)C1C(=O)Nc1nc(ccc1)C)=CC(CC2=O)C
InChI:   InChI=1/C24H25N3O3/c1-13-11-18-23(19(29)12-13)22(16-7-9-17(28)10-8-16)21(15(3)26-18)24(30)27-20-6-4-5-14(2)25-20/h4-11,13,21-23,28H,12H2,1-3H3,(H,25,27,30)/t13-,21-,22+,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.482 g/mol  logS: -3.72136  SlogP: 4.01762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118335  Sterimol/B1: 4.1793  Sterimol/B2: 4.79711  Sterimol/B3: 5.1458
  Sterimol/B4: 5.95247  Sterimol/L: 17.0892 
 
 Surface and Volume Properties
  Accessible surface: 660.327  Positive charged surface: 413.311  Negative charged surface: 247.016  Volume: 385.75
  Hydrophobic surface: 494.455  Hydrophilic surface: 165.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00331613
ASINEX-ZINC04386909


MMs00331612
ASINEX-ZINC04386909


MMs00331614
ASINEX-ZINC04386909