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NCID-ZINC01607102

 MMsINC code: MMs02258921
Type: Neutral
Formula: C21H25N3O4
SMILES:   OC(=O)C(NC(=O)CCNC(=O)C(N)Cc1ccccc1)Cc1ccccc1
InChI:   InChI=1/C21H25N3O4/c22-17(13-15-7-3-1-4-8-15)20(26)23-12-11-19(25)24-18(21(27)28)14-16-9-5-2-6-10-16/h1-10,17-18H,11-14,22H2,(H,23,26)(H,24,25)(H,27,28)/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.0403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.448 g/mol  logS: -3.16354  SlogP: 0.87474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641671  Sterimol/B1: 3.00019  Sterimol/B2: 4.79577  Sterimol/B3: 5.50996
  Sterimol/B4: 6.81826  Sterimol/L: 19.1609 
 
 Surface and Volume Properties
  Accessible surface: 699.514  Positive charged surface: 426.069  Negative charged surface: 273.445  Volume: 373.25
  Hydrophobic surface: 496.464  Hydrophilic surface: 203.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: no related molecules available.