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CHEMBLOCK-ZINC01432055

 MMsINC code: MMs00524197
Type: Tautomer
Formula: C21H26N6
SMILES:   n12c3c(nc1NC(=NC2c1ccc(N(CCC)CCC)cc1)N)cccc3
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)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.6178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.481 g/mol  logS: -5.32724  SlogP: 4.0453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216911  Sterimol/B1: 2.56352  Sterimol/B2: 3.24829  Sterimol/B3: 7.32287
  Sterimol/B4: 8.29385  Sterimol/L: 14.6399 
 
 Surface and Volume Properties
  Accessible surface: 644.881  Positive charged surface: 435.458  Negative charged surface: 209.422  Volume: 366.5
  Hydrophobic surface: 442.587  Hydrophilic surface: 202.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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MMs00524196
CHEMBLOCK-ZINC01432055