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COMGENEX-ZINC00743273

 MMsINC code: MMs01126830
Type: Neutral
Formula: C25H26N2O2
SMILES:   O=C(Nc1ccccc1Cc1ccccc1)C(NC(=O)CC)Cc1ccccc1
InChI:   InChI=1/C25H26N2O2/c1-2-24(28)26-23(18-20-13-7-4-8-14-20)25(29)27-22-16-10-9-15-21(22)17-19-11-5-3-6-12-19/h3-16,23H,2,17-18H2,1H3,(H,26,28)(H,27,29)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.495 g/mol  logS: -5.60097  SlogP: 4.35334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204191  Sterimol/B1: 2.10567  Sterimol/B2: 3.92404  Sterimol/B3: 5.40304
  Sterimol/B4: 9.54324  Sterimol/L: 15.0591 
 
 Surface and Volume Properties
  Accessible surface: 669.489  Positive charged surface: 396.852  Negative charged surface: 272.638  Volume: 396.875
  Hydrophobic surface: 608.231  Hydrophilic surface: 61.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.