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IBS-ZINC05477812

 MMsINC code: MMs01951228
Type: Ionized
Formula: C21H35ClNO+
SMILES:   Clc1ccc(cc1)C([NH2+]CCC1(CC(OCC1)(CC)C)C(C)C)C
InChI:   InChI=1/C21H34ClNO/c1-6-20(5)15-21(16(2)3,12-14-24-20)11-13-23-17(4)18-7-9-19(22)10-8-18/h7-10,16-17,23H,6,11-15H2,1-5H3/p+1/t17-,20+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.97 g/mol  logS: -5.53746  SlogP: 5.0715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111194  Sterimol/B1: 2.40473  Sterimol/B2: 3.83792  Sterimol/B3: 5.14803
  Sterimol/B4: 7.41174  Sterimol/L: 18.7922 
 
 Surface and Volume Properties
  Accessible surface: 657.371  Positive charged surface: 432.469  Negative charged surface: 224.901  Volume: 384.25
  Hydrophobic surface: 555.481  Hydrophilic surface: 101.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs01951227
IBS-ZINC05477812