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PUBCHEM-ZINC06815831

 MMsINC code: MMs03866378
Type: Ionized
Formula: C18H19Cl2N2O2+
SMILES:   Clc1cc(Cl)ccc1C([NH+]1CCCCC1C(O)=O)c1cccnc1
InChI:   InChI=1/C18H18Cl2N2O2/c19-13-6-7-14(15(20)10-13)17(12-4-3-8-21-11-12)22-9-2-1-5-16(22)18(23)24/h3-4,6-8,10-11,16-17H,1-2,5,9H2,(H,23,24)/p+1/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.18 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.268 g/mol  logS: -3.96027  SlogP: 3.0953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230824  Sterimol/B1: 2.82855  Sterimol/B2: 4.20125  Sterimol/B3: 4.60007
  Sterimol/B4: 9.82067  Sterimol/L: 12.8814 
 
 Surface and Volume Properties
  Accessible surface: 546.539  Positive charged surface: 306.686  Negative charged surface: 239.852  Volume: 329.625
  Hydrophobic surface: 463.254  Hydrophilic surface: 83.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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MMs03866377
PUBCHEM-ZINC06815831