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IBS-ZINC06662515

 MMsINC code: MMs01962883
Type: Tautomer
Formula: C20H27ClN2
SMILES:   Clc1ccc(cc1)C(CCC(C)C)CCNCc1ncccc1
InChI:   InChI=1/C20H27ClN2/c1-16(2)6-7-18(17-8-10-19(21)11-9-17)12-14-22-15-20-5-3-4-13-23-20/h3-5,8-11,13,16,18,22H,6-7,12,14-15H2,1-2H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.5564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.903 g/mol  logS: -5.36169  SlogP: 5.7011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0870909  Sterimol/B1: 2.65971  Sterimol/B2: 3.03706  Sterimol/B3: 5.11801
  Sterimol/B4: 9.27718  Sterimol/L: 16.8912 
 
 Surface and Volume Properties
  Accessible surface: 649.855  Positive charged surface: 418.943  Negative charged surface: 230.912  Volume: 349
  Hydrophobic surface: 577.607  Hydrophilic surface: 72.248
 
 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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01962882
IBS-ZINC06662515