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COMGENEX-ZINC04381247

 MMsINC code: MMs01135490
Type: Neutral
Formula: C26H27N3O
SMILES:   O=C(Nc1cc(C)c(cc1)C)CC(c1ccccc1C)c1n2c(nc1)C=C(C=C2)C
InChI:   InChI=1/C26H27N3O/c1-17-11-12-29-24(16-27-25(29)13-17)23(22-8-6-5-7-19(22)3)15-26(30)28-21-10-9-18(2)20(4)14-21/h5-14,16,23H,15H2,1-4H3,(H,28,30)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.522 g/mol  logS: -6.07664  SlogP: 5.85666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112867  Sterimol/B1: 2.26553  Sterimol/B2: 4.1668  Sterimol/B3: 4.63106
  Sterimol/B4: 9.89658  Sterimol/L: 18.8619 
 
 Surface and Volume Properties
  Accessible surface: 699.883  Positive charged surface: 428.962  Negative charged surface: 270.922  Volume: 409.125
  Hydrophobic surface: 653.772  Hydrophilic surface: 46.111
 
 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.