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COMGENEX-ZINC00741859

 MMsINC code: MMs01126684
Type: Neutral
Formula: C27H30N2O2
SMILES:   O(Cc1ccccc1)c1ccc(cc1)CNC(Cc1ccccc1)C(=O)N1CCCC1
InChI:   InChI=1/C27H30N2O2/c30-27(29-17-7-8-18-29)26(19-22-9-3-1-4-10-22)28-20-23-13-15-25(16-14-23)31-21-24-11-5-2-6-12-24/h1-6,9-16,26,28H,7-8,17-21H2/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.549 g/mol  logS: -5.39199  SlogP: 5.12167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041173  Sterimol/B1: 2.46606  Sterimol/B2: 3.0235  Sterimol/B3: 3.97762
  Sterimol/B4: 10.4324  Sterimol/L: 21.1694 
 
 Surface and Volume Properties
  Accessible surface: 761.875  Positive charged surface: 486.423  Negative charged surface: 275.452  Volume: 433.125
  Hydrophobic surface: 718.379  Hydrophilic surface: 43.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.