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NCID-ZINC04428776

 MMsINC code: MMs02387024
Type: Neutral
Formula: C19H22ClN3O2
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NCCCNCCO)c2cc1
InChI:   InChI=1/C19H22ClN3O2/c1-25-14-4-6-17-16(12-14)19(22-8-2-7-21-9-10-24)15-5-3-13(20)11-18(15)23-17/h3-6,11-12,21,24H,2,7-10H2,1H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.857 g/mol  logS: -4.1674  SlogP: 3.4339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395815  Sterimol/B1: 2.46828  Sterimol/B2: 2.98303  Sterimol/B3: 3.30014
  Sterimol/B4: 13.2431  Sterimol/L: 16.4216 
 
 Surface and Volume Properties
  Accessible surface: 641.711  Positive charged surface: 428.171  Negative charged surface: 203.552  Volume: 341.25
  Hydrophobic surface: 518.325  Hydrophilic surface: 123.386
 
 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


MMs02387025
NCID-ZINC04428776