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NCID-ZINC01676793

 MMsINC code: MMs02311912
Type: Tautomer
Formula: C18H23ClN2
SMILES:   Clc1ccc(cc1)C(CCN(CC)CC)c1ncccc1
InChI:   InChI=1/C18H23ClN2/c1-3-21(4-2)14-12-17(18-7-5-6-13-20-18)15-8-10-16(19)11-9-15/h5-11,13,17H,3-4,12,14H2,1-2H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.8651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.849 g/mol  logS: -3.44552  SlogP: 4.5988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150186  Sterimol/B1: 2.49943  Sterimol/B2: 3.65654  Sterimol/B3: 4.14484
  Sterimol/B4: 9.12686  Sterimol/L: 14.3905 
 
 Surface and Volume Properties
  Accessible surface: 569.724  Positive charged surface: 358.678  Negative charged surface: 211.046  Volume: 315
  Hydrophobic surface: 517.35  Hydrophilic surface: 52.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs02311911
NCID-ZINC01676793