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ENAMINE-ZINC03540607

 MMsINC code: MMs01498519
Type: Neutral
Formula: C17H24ClN3O2
SMILES:   Clc1ccc(cc1)CN(CC(=O)NC(=O)NC1CCCCC1)C
InChI:   InChI=1/C17H24ClN3O2/c1-21(11-13-7-9-14(18)10-8-13)12-16(22)20-17(23)19-15-5-3-2-4-6-15/h7-10,15H,2-6,11-12H2,1H3,(H2,19,20,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.0728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.851 g/mol  logS: -3.86286  SlogP: 3.1967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408232  Sterimol/B1: 2.17139  Sterimol/B2: 2.62706  Sterimol/B3: 4.68587
  Sterimol/B4: 5.34754  Sterimol/L: 20.2378 
 
 Surface and Volume Properties
  Accessible surface: 615.448  Positive charged surface: 410.772  Negative charged surface: 204.676  Volume: 325.625
  Hydrophobic surface: 518.854  Hydrophilic surface: 96.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01498520
ENAMINE-ZINC03540607