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PUBCHEM-ZINC04994037

 MMsINC code: MMs03188201
Type: Neutral
Formula: C23H25N3O4
SMILES:   OC(=O)C1CC(C)=C(CC1C(=O)Nc1ccc(cc1)C(=O)NCc1cccnc1)C
InChI:   InChI=1/C23H25N3O4/c1-14-10-19(20(23(29)30)11-15(14)2)22(28)26-18-7-5-17(6-8-18)21(27)25-13-16-4-3-9-24-12-16/h3-9,12,19-20H,10-11,13H2,1-2H3,(H,25,27)(H,26,28)(H,29,30)/t19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.1875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.47 g/mol  logS: -2.83096  SlogP: 3.6637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0967798  Sterimol/B1: 2.36188  Sterimol/B2: 2.83088  Sterimol/B3: 7.40237
  Sterimol/B4: 7.98157  Sterimol/L: 16.7407 
 
 Surface and Volume Properties
  Accessible surface: 694.82  Positive charged surface: 464.812  Negative charged surface: 230.008  Volume: 388.875
  Hydrophobic surface: 529.245  Hydrophilic surface: 165.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03188202
PUBCHEM-ZINC04994037