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ASINEX-ZINC02310466

 MMsINC code: MMs00268516
Type: Neutral
Formula: C18H24ClN3O2
SMILES:   Clc1ccccc1-c1noc(C)c1C(=O)NCCCN(CC)CC
InChI:   InChI=1/C18H24ClN3O2/c1-4-22(5-2)12-8-11-20-18(23)16-13(3)24-21-17(16)14-9-6-7-10-15(14)19/h6-7,9-10H,4-5,8,11-12H2,1-3H3,(H,20,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.0427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.862 g/mol  logS: -4.3743  SlogP: 3.76512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0891673  Sterimol/B1: 3.31741  Sterimol/B2: 5.39989  Sterimol/B3: 5.5741
  Sterimol/B4: 7.05827  Sterimol/L: 14.8745 
 
 Surface and Volume Properties
  Accessible surface: 645.804  Positive charged surface: 385.542  Negative charged surface: 260.261  Volume: 342.375
  Hydrophobic surface: 547.854  Hydrophilic surface: 97.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00268517
ASINEX-ZINC02310466