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ASINEX-ZINC04999426

 MMsINC code: MMs00428303
Type: Neutral
Formula: C18H18ClN3O2
SMILES:   Clc1cc(NC(=O)CCc2[nH]c3c(n2)cc(cc3)C)c(OC)cc1
InChI:   InChI=1/C18H18ClN3O2/c1-11-3-5-13-14(9-11)21-17(20-13)7-8-18(23)22-15-10-12(19)4-6-16(15)24-2/h3-6,9-10H,7-8H2,1-2H3,(H,20,21)(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.9599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.814 g/mol  logS: -4.80837  SlogP: 4.10459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0138295  Sterimol/B1: 2.90326  Sterimol/B2: 2.91566  Sterimol/B3: 3.64134
  Sterimol/B4: 7.45486  Sterimol/L: 18.7161 
 
 Surface and Volume Properties
  Accessible surface: 624.115  Positive charged surface: 387.672  Negative charged surface: 236.444  Volume: 317.875
  Hydrophobic surface: 532.811  Hydrophilic surface: 91.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.