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COMGENEX-ZINC06711458

 MMsINC code: MMs01191419
Type: Neutral
Formula: C27H31N3O2
SMILES:   O(CC)c1c2cc(n(c2ccc1)CC=C)C(=O)N1CCN(CC1)C\C=C\c1ccccc1
InChI:   InChI=1/C27H31N3O2/c1-3-15-30-24-13-8-14-26(32-4-2)23(24)21-25(30)27(31)29-19-17-28(18-20-29)16-9-12-22-10-6-5-7-11-22/h3,5-14,21H,1,4,15-20H2,2H3/b12-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.564 g/mol  logS: -4.95612  SlogP: 4.9636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494318  Sterimol/B1: 2.53665  Sterimol/B2: 3.40584  Sterimol/B3: 4.53595
  Sterimol/B4: 11.8659  Sterimol/L: 19.0953 
 
 Surface and Volume Properties
  Accessible surface: 775.076  Positive charged surface: 511  Negative charged surface: 258.664  Volume: 444.125
  Hydrophobic surface: 658.109  Hydrophilic surface: 116.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01191420
COMGENEX-ZINC06711458