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CHEMDIV-ZINC06913353

 MMsINC code: MMs01060088
Type: Neutral
Formula: C27H28N2O2
SMILES:   O(C)c1ccccc1CCNC(=O)c1cc2c(n(Cc3ccccc3)c(C)c2C)cc1
InChI:   InChI=1/C27H28N2O2/c1-19-20(2)29(18-21-9-5-4-6-10-21)25-14-13-23(17-24(19)25)27(30)28-16-15-22-11-7-8-12-26(22)31-3/h4-14,17H,15-16,18H2,1-3H3,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.533 g/mol  logS: -5.83643  SlogP: 5.55391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052398  Sterimol/B1: 2.39018  Sterimol/B2: 2.51626  Sterimol/B3: 5.90603
  Sterimol/B4: 9.49373  Sterimol/L: 20.6426 
 
 Surface and Volume Properties
  Accessible surface: 736.145  Positive charged surface: 461.793  Negative charged surface: 268.547  Volume: 426.625
  Hydrophobic surface: 676.026  Hydrophilic surface: 60.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.