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CHEMBLOCK-ZINC01432056

 MMsINC code: MMs00524198
Type: Neutral
Formula: C21H28N6+2
SMILES:   [NH+]=1C(n2c3c([nH+]c2NC=1N)cccc3)c1ccc(N(CCC)CCC)cc1
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+2/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-93.8887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.497 g/mol  logS: -5.27846  SlogP: 1.545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233207  Sterimol/B1: 2.31063  Sterimol/B2: 3.44231  Sterimol/B3: 7.88862
  Sterimol/B4: 8.30052  Sterimol/L: 14.7862 
 
 Surface and Volume Properties
  Accessible surface: 655.54  Positive charged surface: 484.524  Negative charged surface: 171.015  Volume: 375.25
  Hydrophobic surface: 446.448  Hydrophilic surface: 209.092
 
 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


MMs00524199
CHEMBLOCK-ZINC01432056