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COMGENEX-ZINC06690162

 MMsINC code: MMs01185432
Type: Neutral
Formula: C20H25N3O
SMILES:   O=C(N(Cc1nccn1Cc1ccccc1)CC=C)C1CCCC1
InChI:   InChI=1/C20H25N3O/c1-2-13-23(20(24)18-10-6-7-11-18)16-19-21-12-14-22(19)15-17-8-4-3-5-9-17/h2-5,8-9,12,14,18H,1,6-7,10-11,13,15-16H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.0802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.44 g/mol  logS: -3.3585  SlogP: 4.169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162092  Sterimol/B1: 2.2614  Sterimol/B2: 3.40094  Sterimol/B3: 4.75771
  Sterimol/B4: 8.63894  Sterimol/L: 15.1309 
 
 Surface and Volume Properties
  Accessible surface: 585.516  Positive charged surface: 409.882  Negative charged surface: 175.635  Volume: 340.125
  Hydrophobic surface: 502.89  Hydrophilic surface: 82.626
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.