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CHEMDIV-ZINC05011602

 MMsINC code: MMs00978979
Type: Neutral
Formula: C18H16ClFN2O
SMILES:   Clc1ccc(N2C(N3C(CCC3)C2=O)c2cc(F)ccc2)cc1
InChI:   InChI=1/C18H16ClFN2O/c19-13-6-8-15(9-7-13)22-17(12-3-1-4-14(20)11-12)21-10-2-5-16(21)18(22)23/h1,3-4,6-9,11,16-17H,2,5,10H2/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.79 g/mol  logS: -4.75799  SlogP: 4.0844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187193  Sterimol/B1: 3.03126  Sterimol/B2: 3.42876  Sterimol/B3: 4.26868
  Sterimol/B4: 8.1336  Sterimol/L: 13.5297 
 
 Surface and Volume Properties
  Accessible surface: 525.779  Positive charged surface: 267.067  Negative charged surface: 258.712  Volume: 296.5
  Hydrophobic surface: 499.73  Hydrophilic surface: 26.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.