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IFLAB-ZINC02716602

 MMsINC code: MMs02001009
Type: Neutral
Formula: C24H23N3O3
SMILES:   O(CC(=O)Nc1cc(ccc1)C)c1c2c(ccc1)C(=O)N(CC2)Cc1cccnc1
InChI:   InChI=1/C24H23N3O3/c1-17-5-2-7-19(13-17)26-23(28)16-30-22-9-3-8-21-20(22)10-12-27(24(21)29)15-18-6-4-11-25-14-18/h2-9,11,13-14H,10,12,15-16H2,1H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.466 g/mol  logS: -4.63938  SlogP: 3.87239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416944  Sterimol/B1: 2.95959  Sterimol/B2: 3.97737  Sterimol/B3: 4.95732
  Sterimol/B4: 6.80974  Sterimol/L: 21.271 
 
 Surface and Volume Properties
  Accessible surface: 695.322  Positive charged surface: 463.189  Negative charged surface: 232.133  Volume: 390.875
  Hydrophobic surface: 598.474  Hydrophilic surface: 96.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.