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IBS-ZINC02120427

 MMsINC code: MMs01790065
Type: Ionized
Formula: C25H26ClN4O2+
SMILES:   Clc1ccccc1-c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCC[NH+]1CCOCC1
InChI:   InChI=1/C25H25ClN4O2/c26-20-8-3-1-7-18(20)23-24-19(17-6-2-4-9-21(17)28-24)16-22(29-23)25(31)27-10-5-11-30-12-14-32-15-13-30/h1-4,6-9,16,28H,5,10-15H2,(H,27,31)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.3068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.962 g/mol  logS: -6.05859  SlogP: 3.0715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633738  Sterimol/B1: 2.54179  Sterimol/B2: 3.74928  Sterimol/B3: 4.66257
  Sterimol/B4: 11.6031  Sterimol/L: 19.7278 
 
 Surface and Volume Properties
  Accessible surface: 751.738  Positive charged surface: 479.974  Negative charged surface: 259.414  Volume: 430.625
  Hydrophobic surface: 650.046  Hydrophilic surface: 101.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01790064
IBS-ZINC02120427