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PUBCHEM-ZINC03737777

 MMsINC code: MMs03064860
Type: Ionized
Formula: C21H24ClN2O+
SMILES:   Clc1cc(C2[NH2+]CCc3c2[nH]c2c3cc(cc2)C)c(OCC)cc1C
InChI:   InChI=1/C21H23ClN2O/c1-4-25-19-10-13(3)17(22)11-16(19)20-21-14(7-8-23-20)15-9-12(2)5-6-18(15)24-21/h5-6,9-11,20,23-24H,4,7-8H2,1-3H3/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.889 g/mol  logS: -5.24185  SlogP: 4.14121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106367  Sterimol/B1: 2.19653  Sterimol/B2: 2.36671  Sterimol/B3: 5.60747
  Sterimol/B4: 8.94235  Sterimol/L: 16.0046 
 
 Surface and Volume Properties
  Accessible surface: 631.763  Positive charged surface: 413.445  Negative charged surface: 213.497  Volume: 355.5
  Hydrophobic surface: 558.925  Hydrophilic surface: 72.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs03064859
PUBCHEM-ZINC03737777