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NIH-ZINC04005176

 MMsINC code: MMs02526900
Type: Neutral
Formula: C23H26N6+2
SMILES:   [NH+]=1C(n2c3c([nH+]c2NC=1N)cccc3)c1cc(n(c1C)-c1ccc(cc1C)C)C
InChI:   InChI=1/C23H24N6/c1-13-9-10-19(14(2)11-13)28-15(3)12-17(16(28)4)21-26-22(24)27-23-25-18-7-5-6-8-20(18)29(21)23/h5-12,21H,1-4H3,(H3,24,25,26,27)/p+2/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-72.4913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.503 g/mol  logS: -5.71535  SlogP: 1.94298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130452  Sterimol/B1: 4.02122  Sterimol/B2: 5.01282  Sterimol/B3: 5.21123
  Sterimol/B4: 7.06  Sterimol/L: 16.7655 
 
 Surface and Volume Properties
  Accessible surface: 661.505  Positive charged surface: 452.973  Negative charged surface: 208.532  Volume: 390.625
  Hydrophobic surface: 503.322  Hydrophilic surface: 158.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 5
  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.