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ANALYTICONDISCOVERY-ZINC05433736

 MMsINC code: MMs00037557
Type: Neutral
Formula: C18H24ClN3O2
SMILES:   Clc1nccc(c1)C(=O)N1CC(CC)C(CC1)CC(=O)NCC=C
InChI:   InChI=1/C18H24ClN3O2/c1-3-7-21-17(23)11-14-6-9-22(12-13(14)4-2)18(24)15-5-8-20-16(19)10-15/h3,5,8,10,13-14H,1,4,6-7,9,11-12H2,2H3,(H,21,23)/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.3971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.862 g/mol  logS: -3.10885  SlogP: 2.9156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0710876  Sterimol/B1: 2.21997  Sterimol/B2: 3.2605  Sterimol/B3: 5.60373
  Sterimol/B4: 6.62249  Sterimol/L: 18.5268 
 
 Surface and Volume Properties
  Accessible surface: 596.918  Positive charged surface: 374.205  Negative charged surface: 222.713  Volume: 335.125
  Hydrophobic surface: 431.912  Hydrophilic surface: 165.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.