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COMGENEX-ZINC06689436

 MMsINC code: MMs01184560
Type: Neutral
Formula: C20H27N3O
SMILES:   O=C(N(Cc1nccn1Cc1ccccc1C)CC)C1CCCC1
InChI:   InChI=1/C20H27N3O/c1-3-22(20(24)17-9-6-7-10-17)15-19-21-12-13-23(19)14-18-11-5-4-8-16(18)2/h4-5,8,11-13,17H,3,6-7,9-10,14-15H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.7699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.456 g/mol  logS: -3.6634  SlogP: 4.31132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144652  Sterimol/B1: 2.98981  Sterimol/B2: 3.59064  Sterimol/B3: 4.45735
  Sterimol/B4: 7.40779  Sterimol/L: 15.2014 
 
 Surface and Volume Properties
  Accessible surface: 577.095  Positive charged surface: 408.839  Negative charged surface: 168.256  Volume: 345.625
  Hydrophobic surface: 511.979  Hydrophilic surface: 65.116
 
 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.