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PUBCHEM-ZINC06573388

 MMsINC code: MMs03804070
Type: Neutral
Formula: C24H24ClN4O2+
SMILES:   Clc1cc2c(nc(cc2C(=O)NCCC[n+]2cc[nH]c2)-c2ccc(OCC)cc2)cc1
InChI:   InChI=1/C24H23ClN4O2/c1-2-31-19-7-4-17(5-8-19)23-15-21(20-14-18(25)6-9-22(20)28-23)24(30)27-10-3-12-29-13-11-26-16-29/h4-9,11,13-16H,2-3,10,12H2,1H3,(H,27,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.935 g/mol  logS: -6.09656  SlogP: 4.656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237582  Sterimol/B1: 2.42831  Sterimol/B2: 3.53436  Sterimol/B3: 3.61831
  Sterimol/B4: 15.3882  Sterimol/L: 16.3617 
 
 Surface and Volume Properties
  Accessible surface: 760.104  Positive charged surface: 497.807  Negative charged surface: 251.225  Volume: 414.25
  Hydrophobic surface: 568.02  Hydrophilic surface: 192.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.