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PUBCHEM-ZINC06520475

 MMsINC code: MMs03778925
Type: Ionized
Formula: C17H23ClN3+
SMILES:   Clc1ccc(cc1)-c1[nH]c(C)c(c1)C[NH+]1CCN(CC1)C
InChI:   InChI=1/C17H22ClN3/c1-13-15(12-21-9-7-20(2)8-10-21)11-17(19-13)14-3-5-16(18)6-4-14/h3-6,11,19H,7-10,12H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.3534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.845 g/mol  logS: -3.16475  SlogP: 2.24022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101546  Sterimol/B1: 2.2485  Sterimol/B2: 2.90806  Sterimol/B3: 4.72863
  Sterimol/B4: 7.23596  Sterimol/L: 17.9442 
 
 Surface and Volume Properties
  Accessible surface: 577.121  Positive charged surface: 396.906  Negative charged surface: 180.215  Volume: 310.875
  Hydrophobic surface: 531.175  Hydrophilic surface: 45.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03778924
PUBCHEM-ZINC06520475