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CHEMDIV-ZINC04741779

 MMsINC code: MMs00946472
Type: Neutral
Formula: C21H27N6+
SMILES:   [nH+]1c2c(n3c1N=C(NC3c1ccc(N(CCC)CCC)cc1)N)cccc2
InChI:   InChI=1/C21H26N6/c1-3-13-26(14-4-2)16-11-9-15(10-12-16)19-24-20(22)25-21-23-17-7-5-6-8-18(17)27(19)21/h5-12,19H,3-4,13-14H2,1-2H3,(H3,22,23,24,25)/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-46.8251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.489 g/mol  logS: -5.30285  SlogP: 3.2736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242628  Sterimol/B1: 2.31978  Sterimol/B2: 3.35221  Sterimol/B3: 7.8726
  Sterimol/B4: 8.21607  Sterimol/L: 14.7017 
 
 Surface and Volume Properties
  Accessible surface: 654.511  Positive charged surface: 471.116  Negative charged surface: 183.395  Volume: 373.5
  Hydrophobic surface: 447.158  Hydrophilic surface: 207.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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.