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COMGENEX-ZINC06689784

 MMsINC code: MMs01184954
Type: Neutral
Formula: C26H31N3O
SMILES:   O=C(N(Cc1nccn1Cc1ccccc1C)C1CCCCC1)c1ccc(cc1)C
InChI:   InChI=1/C26H31N3O/c1-20-12-14-22(15-13-20)26(30)29(24-10-4-3-5-11-24)19-25-27-16-17-28(25)18-23-9-7-6-8-21(23)2/h6-9,12-17,24H,3-5,10-11,18-19H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=364.09 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.554 g/mol  logS: -5.70985  SlogP: 6.05614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158899  Sterimol/B1: 3.29958  Sterimol/B2: 4.54887  Sterimol/B3: 5.99933
  Sterimol/B4: 6.55613  Sterimol/L: 17.5244 
 
 Surface and Volume Properties
  Accessible surface: 662.239  Positive charged surface: 421.924  Negative charged surface: 240.315  Volume: 410.75
  Hydrophobic surface: 601.538  Hydrophilic surface: 60.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.