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CHEMDIV-ZINC00246280

 MMsINC code: MMs00845759
Type: Neutral
Formula: C18H27ClN2O
SMILES:   Clc1ccc(cc1)C(N(CC)CC)C(=O)NC1CCCCC1
InChI:   InChI=1/C18H27ClN2O/c1-3-21(4-2)17(14-10-12-15(19)13-11-14)18(22)20-16-8-6-5-7-9-16/h10-13,16-17H,3-9H2,1-2H3,(H,20,22)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.5929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.88 g/mol  logS: -4.28875  SlogP: 4.2673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111514  Sterimol/B1: 2.54537  Sterimol/B2: 2.85392  Sterimol/B3: 4.50192
  Sterimol/B4: 9.73214  Sterimol/L: 14.3075 
 
 Surface and Volume Properties
  Accessible surface: 564.984  Positive charged surface: 379.767  Negative charged surface: 185.218  Volume: 322.75
  Hydrophobic surface: 511.324  Hydrophilic surface: 53.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00845760
CHEMDIV-ZINC00246280