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PUBCHEM-ZINC06473315

MMsINC code: MMs03753468

Type: Ionized
Formula: C15H19ClN3O+
SMILES:   Clc1cc2cc([nH]c2cc1)C(=O)NCC[NH+]1CCCC1
InChI:   InChI=1/C15H18ClN3O/c16-12-3-4-13-11(9-12)10-14(18-13)15(20)17-5-8-19-6-1-2-7-19/h3-4,9-10,18H,1-2,5-8H2,(H,17,20)/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=27.2829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.79 g/mol  logS: -3.134  SlogP: 1.2298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356115  Sterimol/B1: 3.1403  Sterimol/B2: 3.23007  Sterimol/B3: 3.61348
  Sterimol/B4: 4.73311  Sterimol/L: 18.2138 
 
 Surface and Volume Properties
  Accessible surface: 542.272  Positive charged surface: 345.125  Negative charged surface: 192.547  Volume: 281.25
  Hydrophobic surface: 448.711  Hydrophilic surface: 93.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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MMs03753467
PUBCHEM-ZINC06473315