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ENAMINE-ZINC03455263

 MMsINC code: MMs01453599
Type: Tautomer
Formula: C18H24ClN3O3
SMILES:   Clc1ccc(OCCN(CN2C(=O)C3(NC2=O)CCCCC3)C)cc1
InChI:   InChI=1/C18H24ClN3O3/c1-21(11-12-25-15-7-5-14(19)6-8-15)13-22-16(23)18(20-17(22)24)9-3-2-4-10-18/h5-8H,2-4,9-13H2,1H3,(H,20,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.2699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.861 g/mol  logS: -3.68803  SlogP: 2.8628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129935  Sterimol/B1: 2.4026  Sterimol/B2: 2.70239  Sterimol/B3: 4.9606
  Sterimol/B4: 10.4394  Sterimol/L: 14.4892 
 
 Surface and Volume Properties
  Accessible surface: 603.917  Positive charged surface: 397.966  Negative charged surface: 205.951  Volume: 341.25
  Hydrophobic surface: 531.053  Hydrophilic surface: 72.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs01453598
ENAMINE-ZINC03455263