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COMGENEX-ZINC06689863

 MMsINC code: MMs01185046
Type: Neutral
Formula: C23H31N3O
SMILES:   O=C(N(Cc1nccn1Cc1c(cc(cc1C)C)C)CC=C)C1CCCC1
InChI:   InChI=1/C23H31N3O/c1-5-11-26(23(27)20-8-6-7-9-20)16-22-24-10-12-25(22)15-21-18(3)13-17(2)14-19(21)4/h5,10,12-14,20H,1,6-9,11,15-16H2,2-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.521 g/mol  logS: -4.78026  SlogP: 5.09426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0943888  Sterimol/B1: 3.66652  Sterimol/B2: 4.12534  Sterimol/B3: 4.50296
  Sterimol/B4: 6.62401  Sterimol/L: 16.8306 
 
 Surface and Volume Properties
  Accessible surface: 641.302  Positive charged surface: 457.248  Negative charged surface: 184.054  Volume: 392.125
  Hydrophobic surface: 561.246  Hydrophilic surface: 80.056
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.