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IBS-ZINC06662514

 MMsINC code: MMs01962880
Type: Neutral
Formula: C20H28ClN2+
SMILES:   Clc1ccc(cc1)C(CCC(C)C)CC[NH2+]Cc1ncccc1
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/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.911 g/mol  logS: -5.3373  SlogP: 4.6749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621081  Sterimol/B1: 2.04859  Sterimol/B2: 3.49325  Sterimol/B3: 4.15212
  Sterimol/B4: 12.3749  Sterimol/L: 17.3057 
 
 Surface and Volume Properties
  Accessible surface: 663.451  Positive charged surface: 437.049  Negative charged surface: 226.403  Volume: 355.875
  Hydrophobic surface: 593.724  Hydrophilic surface: 69.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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


MMs01962881
IBS-ZINC06662514