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COMGENEX-ZINC06689019

 MMsINC code: MMs01184096
Type: Neutral
Formula: C22H29N3O
SMILES:   O=C(N(CC1CC1)Cc1nccn1Cc1cc(ccc1C)C)C1CCC1
InChI:   InChI=1/C22H29N3O/c1-16-6-7-17(2)20(12-16)14-24-11-10-23-21(24)15-25(13-18-8-9-18)22(26)19-4-3-5-19/h6-7,10-12,18-19H,3-5,8-9,13-15H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.494 g/mol  logS: -3.9236  SlogP: 4.61974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216595  Sterimol/B1: 1.969  Sterimol/B2: 4.75551  Sterimol/B3: 5.09852
  Sterimol/B4: 8.67939  Sterimol/L: 14.8284 
 
 Surface and Volume Properties
  Accessible surface: 626.909  Positive charged surface: 335.234  Negative charged surface: 156.305  Volume: 371.75
  Hydrophobic surface: 549.407  Hydrophilic surface: 77.502
 
 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.