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COMGENEX-ZINC06689426

 MMsINC code: MMs01184550
Type: Neutral
Formula: C22H31N3O
SMILES:   O=C(N(Cc1nccn1Cc1c(cc(cc1C)C)C)CC=C)CC(C)C
InChI:   InChI=1/C22H31N3O/c1-7-9-25(22(26)11-16(2)3)15-21-23-8-10-24(21)14-20-18(5)12-17(4)13-19(20)6/h7-8,10,12-13,16H,1,9,11,14-15H2,2-6H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.7492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.51 g/mol  logS: -4.68053  SlogP: 4.95016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111717  Sterimol/B1: 3.73057  Sterimol/B2: 4.22128  Sterimol/B3: 4.64762
  Sterimol/B4: 6.67153  Sterimol/L: 16.8828 
 
 Surface and Volume Properties
  Accessible surface: 643.143  Positive charged surface: 447.68  Negative charged surface: 195.463  Volume: 384.875
  Hydrophobic surface: 524.127  Hydrophilic surface: 119.016
 
 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.