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COMGENEX-ZINC06689695

 MMsINC code: MMs01184851
Type: Neutral
Formula: C22H29N3O
SMILES:   O=C(N(Cc1nccn1Cc1cc(ccc1C)C)CC=C)C1CCCC1
InChI:   InChI=1/C22H29N3O/c1-4-12-25(22(26)19-7-5-6-8-19)16-21-23-11-13-24(21)15-20-14-17(2)9-10-18(20)3/h4,9-11,13-14,19H,1,5-8,12,15-16H2,2-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.6052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.494 g/mol  logS: -4.30634  SlogP: 4.78584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217244  Sterimol/B1: 2.28142  Sterimol/B2: 3.75242  Sterimol/B3: 5.91799
  Sterimol/B4: 9.5794  Sterimol/L: 15.2349 
 
 Surface and Volume Properties
  Accessible surface: 622.098  Positive charged surface: 431.761  Negative charged surface: 190.337  Volume: 374.25
  Hydrophobic surface: 537.58  Hydrophilic surface: 84.518
 
 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.