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COMGENEX-ZINC04828069

 MMsINC code: MMs01164011
Type: Neutral
Formula: C27H32N2O2
SMILES:   O(Cc1ccccc1)c1cc(ccc1)CN(C(C)c1ccccc1)C(=O)NC(C)(C)C
InChI:   InChI=1/C27H32N2O2/c1-21(24-15-9-6-10-16-24)29(26(30)28-27(2,3)4)19-23-14-11-17-25(18-23)31-20-22-12-7-5-8-13-22/h5-18,21H,19-20H2,1-4H3,(H,28,30)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.565 g/mol  logS: -6.16126  SlogP: 6.9652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126398  Sterimol/B1: 2.26033  Sterimol/B2: 5.39286  Sterimol/B3: 5.74419
  Sterimol/B4: 7.27222  Sterimol/L: 18.4602 
 
 Surface and Volume Properties
  Accessible surface: 704.164  Positive charged surface: 441.304  Negative charged surface: 262.86  Volume: 435.875
  Hydrophobic surface: 607.221  Hydrophilic surface: 96.943
 
 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.