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KEYORGANICS-ZINC01385911

 MMsINC code: MMs02096269
Type: Neutral
Formula: C24H22FN3O
SMILES:   Fc1ccccc1C(=O)NC(Cc1ccccc1)c1[nH]c2cc(C)c(cc2n1)C
InChI:   InChI=1/C24H22FN3O/c1-15-12-20-21(13-16(15)2)27-23(26-20)22(14-17-8-4-3-5-9-17)28-24(29)18-10-6-7-11-19(18)25/h3-13,22H,14H2,1-2H3,(H,26,27)(H,28,29)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.458 g/mol  logS: -6.62262  SlogP: 5.12811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0758128  Sterimol/B1: 2.63618  Sterimol/B2: 5.27375  Sterimol/B3: 6.06904
  Sterimol/B4: 6.48401  Sterimol/L: 16.7425 
 
 Surface and Volume Properties
  Accessible surface: 653.222  Positive charged surface: 384.13  Negative charged surface: 269.091  Volume: 376.625
  Hydrophobic surface: 595.575  Hydrophilic surface: 57.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.