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CHEMDIV-ZINC06942555

 MMsINC code: MMs01066677
Type: Neutral
Formula: C20H18FN3O
SMILES:   Fc1ccc(cc1)-c1n[nH]c(c1)C(=O)NC1CCCc2c1cccc2
InChI:   InChI=1/C20H18FN3O/c21-15-10-8-14(9-11-15)18-12-19(24-23-18)20(25)22-17-7-3-5-13-4-1-2-6-16(13)17/h1-2,4,6,8-12,17H,3,5,7H2,(H,22,25)(H,23,24)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.8277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.382 g/mol  logS: -5.47889  SlogP: 4.11867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473372  Sterimol/B1: 2.42727  Sterimol/B2: 2.58981  Sterimol/B3: 4.23011
  Sterimol/B4: 7.27349  Sterimol/L: 18.2093 
 
 Surface and Volume Properties
  Accessible surface: 581.258  Positive charged surface: 322.061  Negative charged surface: 259.197  Volume: 315.25
  Hydrophobic surface: 489.288  Hydrophilic surface: 91.97
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.