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COMGENEX-ZINC06775952

 MMsINC code: MMs01208152
Type: Neutral
Formula: C23H29FN4O2
SMILES:   Fc1ccccc1C1N(CCn2c1ccc2)C(=O)CN(C(=O)NC(C)(C)C)C1CC1
InChI:   InChI=1/C23H29FN4O2/c1-23(2,3)25-22(30)28(16-10-11-16)15-20(29)27-14-13-26-12-6-9-19(26)21(27)17-7-4-5-8-18(17)24/h4-9,12,16,21H,10-11,13-15H2,1-3H3,(H,25,30)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.0506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.509 g/mol  logS: -3.5687  SlogP: 3.8932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.260971  Sterimol/B1: 2.27873  Sterimol/B2: 5.53936  Sterimol/B3: 5.8602
  Sterimol/B4: 7.50089  Sterimol/L: 15.624 
 
 Surface and Volume Properties
  Accessible surface: 648.4  Positive charged surface: 419.733  Negative charged surface: 228.667  Volume: 403.75
  Hydrophobic surface: 517.323  Hydrophilic surface: 131.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.