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CHEMBRIDGE-ZINC01062841

 MMsINC code: MMs00656368
Type: Neutral
Formula: C25H30N2O2
SMILES:   O=C(NC(C(C)C)C(=O)N1CCC(=CC1)c1ccccc1)c1ccc(cc1)CC
InChI:   InChI=1/C25H30N2O2/c1-4-19-10-12-22(13-11-19)24(28)26-23(18(2)3)25(29)27-16-14-21(15-17-27)20-8-6-5-7-9-20/h5-14,18,23H,4,15-17H2,1-3H3,(H,26,28)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.11 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.527 g/mol  logS: -5.63155  SlogP: 4.31927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471372  Sterimol/B1: 2.6866  Sterimol/B2: 4.14311  Sterimol/B3: 4.37959
  Sterimol/B4: 5.34778  Sterimol/L: 22.5348 
 
 Surface and Volume Properties
  Accessible surface: 704.904  Positive charged surface: 451.964  Negative charged surface: 252.939  Volume: 406.625
  Hydrophobic surface: 591.396  Hydrophilic surface: 113.508
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.