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VITASM-ZINC04783628

 MMsINC code: MMs03965379
Type: Neutral
Formula: C25H23N3O3
SMILES:   O(C)c1cc2c([nH]cc2CCNC(=O)c2cc(NC(=O)c3ccccc3)ccc2)cc1
InChI:   InChI=1/C25H23N3O3/c1-31-21-10-11-23-22(15-21)19(16-27-23)12-13-26-24(29)18-8-5-9-20(14-18)28-25(30)17-6-3-2-4-7-17/h2-11,14-16,27H,12-13H2,1H3,(H,26,29)(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.22 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.477 g/mol  logS: -5.67065  SlogP: 4.40127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696848  Sterimol/B1: 2.21239  Sterimol/B2: 2.43939  Sterimol/B3: 6.81302
  Sterimol/B4: 8.47675  Sterimol/L: 21.2979 
 
 Surface and Volume Properties
  Accessible surface: 735.502  Positive charged surface: 444.958  Negative charged surface: 285.968  Volume: 401.625
  Hydrophobic surface: 598.752  Hydrophilic surface: 136.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.