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CHEMDIV-ZINC00246712

 MMsINC code: MMs00845845
Type: Neutral
Formula: C19H28ClN3O
SMILES:   Clc1ccc(cc1)C(N1CCN(CC1)CC)C(=O)NC1CCCC1
InChI:   InChI=1/C19H28ClN3O/c1-2-22-11-13-23(14-12-22)18(15-7-9-16(20)10-8-15)19(24)21-17-5-3-4-6-17/h7-10,17-18H,2-6,11-14H2,1H3,(H,21,24)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.906 g/mol  logS: -3.49305  SlogP: 3.1729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0824091  Sterimol/B1: 3.52015  Sterimol/B2: 3.93757  Sterimol/B3: 3.99441
  Sterimol/B4: 8.20432  Sterimol/L: 16.7983 
 
 Surface and Volume Properties
  Accessible surface: 619.084  Positive charged surface: 433.411  Negative charged surface: 185.673  Volume: 348.25
  Hydrophobic surface: 574.118  Hydrophilic surface: 44.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00845846
CHEMDIV-ZINC00246712