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CHEMDIV-ZINC06805279

 MMsINC code: MMs01032497
Type: Neutral
Formula: C20H18ClN3O2
SMILES:   Clc1cc(N(C(=O)Cn2ncc3c2-c2c(OC3)cccc2)C)c(cc1)C
InChI:   InChI=1/C20H18ClN3O2/c1-13-7-8-15(21)9-17(13)23(2)19(25)11-24-20-14(10-22-24)12-26-18-6-4-3-5-16(18)20/h3-10H,11-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.836 g/mol  logS: -5.06809  SlogP: 4.60012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144577  Sterimol/B1: 3.57903  Sterimol/B2: 3.75225  Sterimol/B3: 4.44468
  Sterimol/B4: 7.58433  Sterimol/L: 15.0462 
 
 Surface and Volume Properties
  Accessible surface: 575.833  Positive charged surface: 339.644  Negative charged surface: 236.188  Volume: 340
  Hydrophobic surface: 510.044  Hydrophilic surface: 65.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.