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COMGENEX-ZINC06776547

 MMsINC code: MMs01208794
Type: Neutral
Formula: C23H29FN4O2
SMILES:   Fc1ccc(cc1)C1N(CCn2c1ccc2)C(=O)CN(C(=O)NC(C)(C)C)C1CC1
InChI:   InChI=1/C23H29FN4O2/c1-23(2,3)25-22(30)28(18-10-11-18)15-20(29)27-14-13-26-12-4-5-19(26)21(27)16-6-8-17(24)9-7-16/h4-9,12,18,21H,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)=106.993 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: 0.261712  Sterimol/B1: 2.27187  Sterimol/B2: 5.14261  Sterimol/B3: 6.35266
  Sterimol/B4: 7.59298  Sterimol/L: 15.6385 
 
 Surface and Volume Properties
  Accessible surface: 645.722  Positive charged surface: 422.401  Negative charged surface: 223.322  Volume: 402.375
  Hydrophobic surface: 517.55  Hydrophilic surface: 128.172
 
 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.