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ASINEX-ZINC05007875

 MMsINC code: MMs00435114
Type: Neutral
Formula: C18H21ClN2O3
SMILES:   Clc1ccc(cc1)-c1oc(cc1)C(=O)NCCCN1CCOCC1
InChI:   InChI=1/C18H21ClN2O3/c19-15-4-2-14(3-5-15)16-6-7-17(24-16)18(22)20-8-1-9-21-10-12-23-13-11-21/h2-7H,1,8-13H2,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.9298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.83 g/mol  logS: -4.80319  SlogP: 3.0521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188837  Sterimol/B1: 2.90498  Sterimol/B2: 3.44021  Sterimol/B3: 4.36106
  Sterimol/B4: 7.10954  Sterimol/L: 19.2052 
 
 Surface and Volume Properties
  Accessible surface: 637.089  Positive charged surface: 414.079  Negative charged surface: 223.01  Volume: 327.75
  Hydrophobic surface: 565.707  Hydrophilic surface: 71.382
 
 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


MMs00435115
ASINEX-ZINC05007875