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COMGENEX-ZINC06704971

 MMsINC code: MMs01189146
Type: Neutral
Formula: C26H27N3O
SMILES:   O=C(NCc1ncccc1)CC(c1ccc(cc1)C)c1c2c([nH]c1)c(ccc2)CC
InChI:   InChI=1/C26H27N3O/c1-3-19-7-6-9-22-24(17-29-26(19)22)23(20-12-10-18(2)11-13-20)15-25(30)28-16-21-8-4-5-14-27-21/h4-14,17,23,29H,3,15-16H2,1-2H3,(H,28,30)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.2823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.522 g/mol  logS: -5.21905  SlogP: 5.53849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103132  Sterimol/B1: 2.68251  Sterimol/B2: 4.30753  Sterimol/B3: 5.94576
  Sterimol/B4: 8.75804  Sterimol/L: 19.2149 
 
 Surface and Volume Properties
  Accessible surface: 724.89  Positive charged surface: 466.694  Negative charged surface: 253.767  Volume: 409.75
  Hydrophobic surface: 620.559  Hydrophilic surface: 104.331
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.