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ENAMINE-ZINC06729959

 MMsINC code: MMs01695276
Type: Neutral
Formula: C19H28ClN3O
SMILES:   Clc1ccc(cc1)CN1CCN(CC1)CC(=O)NC1CCCCC1
InChI:   InChI=1/C19H28ClN3O/c20-17-8-6-16(7-9-17)14-22-10-12-23(13-11-22)15-19(24)21-18-4-2-1-3-5-18/h6-9,18H,1-5,10-15H2,(H,21,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.3391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.906 g/mol  logS: -3.68106  SlogP: 3.1729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442267  Sterimol/B1: 2.41578  Sterimol/B2: 4.54999  Sterimol/B3: 4.67518
  Sterimol/B4: 6.7119  Sterimol/L: 18.1166 
 
 Surface and Volume Properties
  Accessible surface: 637.381  Positive charged surface: 455.284  Negative charged surface: 182.097  Volume: 351
  Hydrophobic surface: 593.366  Hydrophilic surface: 44.015
 
 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


MMs01695277
ENAMINE-ZINC06729959