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IBS-ZINC06661895

 MMsINC code: MMs01962275
Type: Tautomer
Formula: C18H33ClN2+2
SMILES:   Clc1ccc(cc1)C(CCC(C)C)CC[NH2+]CC[NH+](C)C
InChI:   InChI=1/C18H31ClN2/c1-15(2)5-6-17(11-12-20-13-14-21(3)4)16-7-9-18(19)10-8-16/h7-10,15,17,20H,5-6,11-14H2,1-4H3/p+2/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.2003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.929 g/mol  logS: -4.54812  SlogP: 1.9578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636658  Sterimol/B1: 2.52378  Sterimol/B2: 2.85413  Sterimol/B3: 4.77277
  Sterimol/B4: 10.1917  Sterimol/L: 17.2171 
 
 Surface and Volume Properties
  Accessible surface: 659.302  Positive charged surface: 497.727  Negative charged surface: 161.575  Volume: 352.5
  Hydrophobic surface: 533.487  Hydrophilic surface: 125.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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:


MMs01962274
IBS-ZINC06661895