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CHEMDIV-ZINC06795941

 MMsINC code: MMs01025234
Type: Neutral
Formula: C22H18ClN3O3
SMILES:   Clc1cc(ccc1)CNC(=O)CN1c2ncccc2OC(c2ccccc2)C1=O
InChI:   InChI=1/C22H18ClN3O3/c23-17-9-4-6-15(12-17)13-25-19(27)14-26-21-18(10-5-11-24-21)29-20(22(26)28)16-7-2-1-3-8-16/h1-12,20H,13-14H2,(H,25,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.857 g/mol  logS: -5.17598  SlogP: 3.88  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109474  Sterimol/B1: 2.43172  Sterimol/B2: 3.21179  Sterimol/B3: 6.30557
  Sterimol/B4: 8.43399  Sterimol/L: 16.331 
 
 Surface and Volume Properties
  Accessible surface: 655.922  Positive charged surface: 367.81  Negative charged surface: 288.112  Volume: 367.125
  Hydrophobic surface: 560.228  Hydrophilic surface: 95.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.