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PUBCHEM-ZINC02800435

 MMsINC code: MMs02930267
Type: Ionized
Formula: C18H24ClN4O2+
SMILES:   Clc1ccc(cc1OCn1nc(cc1)C(=O)NC1CC[NH+](CC1)C)C
InChI:   InChI=1/C18H23ClN4O2/c1-13-3-4-15(19)17(11-13)25-12-23-10-7-16(21-23)18(24)20-14-5-8-22(2)9-6-14/h3-4,7,10-11,14H,5-6,8-9,12H2,1-2H3,(H,20,24)/p+1

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Potential Energy
Epot(MMFF94)=54.4462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.869 g/mol  logS: -3.19829  SlogP: 1.55472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0678063  Sterimol/B1: 2.40506  Sterimol/B2: 2.50803  Sterimol/B3: 6.77349
  Sterimol/B4: 7.9852  Sterimol/L: 18.9335 
 
 Surface and Volume Properties
  Accessible surface: 663.779  Positive charged surface: 444.017  Negative charged surface: 219.763  Volume: 349.875
  Hydrophobic surface: 529.108  Hydrophilic surface: 134.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs02930266
PUBCHEM-ZINC02800435