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PUBCHEM-ZINC02928831

 MMsINC code: MMs02961209
Type: Neutral
Formula: C25H28N2O3
SMILES:   O(C(=O)c1cc(n(CCC(=O)NC(C)c2ccccc2)c1C)-c1ccccc1)CC
InChI:   InChI=1/C25H28N2O3/c1-4-30-25(29)22-17-23(21-13-9-6-10-14-21)27(19(22)3)16-15-24(28)26-18(2)20-11-7-5-8-12-20/h5-14,17-18H,4,15-16H2,1-3H3,(H,26,28)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.51 g/mol  logS: -5.28922  SlogP: 5.26962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0826137  Sterimol/B1: 3.28466  Sterimol/B2: 3.66481  Sterimol/B3: 5.534
  Sterimol/B4: 8.44504  Sterimol/L: 20.2792 
 
 Surface and Volume Properties
  Accessible surface: 740.19  Positive charged surface: 450.557  Negative charged surface: 289.632  Volume: 412.75
  Hydrophobic surface: 625.095  Hydrophilic surface: 115.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.