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AURORAFEINCHEMIE-ZINC02583998

 MMsINC code: MMs00455113
Type: Neutral
Formula: C19H25ClN7+
SMILES:   Clc1cc(Nc2nc(nc3n(cnc23)CC)NC2CCCCC2[NH3+])ccc1
InChI:   InChI=1/C19H24ClN7/c1-2-27-11-22-16-17(23-13-7-5-6-12(20)10-13)25-19(26-18(16)27)24-15-9-4-3-8-14(15)21/h5-7,10-11,14-15H,2-4,8-9,21H2,1H3,(H2,23,24,25,26)/p+1/t14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.7255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.911 g/mol  logS: -5.38012  SlogP: 3.4746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116306  Sterimol/B1: 2.994  Sterimol/B2: 4.65115  Sterimol/B3: 6.71092
  Sterimol/B4: 7.93449  Sterimol/L: 14.9548 
 
 Surface and Volume Properties
  Accessible surface: 641.521  Positive charged surface: 448.509  Negative charged surface: 193.012  Volume: 368.625
  Hydrophobic surface: 522.022  Hydrophilic surface: 119.499
 
 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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Ions/Tautomers related molecules


MMs00455114
AURORAFEINCHEMIE-ZINC02583998