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CHEMDIV-ZINC03626248

 MMsINC code: MMs00911979
Type: Neutral
Formula: C20H30ClN3O
SMILES:   Clc1ccc(cc1)C(N1CCN(CC1)CC)C(=O)NC1CCCCC1
InChI:   InChI=1/C20H30ClN3O/c1-2-23-12-14-24(15-13-23)19(16-8-10-17(21)11-9-16)20(25)22-18-6-4-3-5-7-18/h8-11,18-19H,2-7,12-15H2,1H3,(H,22,25)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.8325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.933 g/mol  logS: -4.00827  SlogP: 3.563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719307  Sterimol/B1: 2.04082  Sterimol/B2: 3.28726  Sterimol/B3: 4.12299
  Sterimol/B4: 12.0266  Sterimol/L: 15.8217 
 
 Surface and Volume Properties
  Accessible surface: 647.857  Positive charged surface: 455.919  Negative charged surface: 191.938  Volume: 365.875
  Hydrophobic surface: 601.208  Hydrophilic surface: 46.649
 
 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


MMs00911980
CHEMDIV-ZINC03626248