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IBS-ZINC02441324

 MMsINC code: MMs01865550
Type: Neutral
Formula: C21H19Cl2N2O2+
SMILES:   Clc1cc(ccc1Cl)-c1n2CCCc2[n+](c1)CC(OCc1ccccc1)=O
InChI:   InChI=1/C21H19Cl2N2O2/c22-17-9-8-16(11-18(17)23)19-12-24(20-7-4-10-25(19)20)13-21(26)27-14-15-5-2-1-3-6-15/h1-3,5-6,8-9,11-12H,4,7,10,13-14H2/q+1

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Potential Energy
Epot(MMFF94)=104.706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.301 g/mol  logS: -6.01002  SlogP: 5.23817  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0284769  Sterimol/B1: 3.13626  Sterimol/B2: 3.31619  Sterimol/B3: 4.87923
  Sterimol/B4: 6.60007  Sterimol/L: 20.2311 
 
 Surface and Volume Properties
  Accessible surface: 671.397  Positive charged surface: 368.761  Negative charged surface: 302.636  Volume: 365.875
  Hydrophobic surface: 598.869  Hydrophilic surface: 72.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.