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NCID-ZINC02035017

 MMsINC code: MMs02378771
Type: Neutral
Formula: C21H26N6O
SMILES:   O=C(Nc1ccc(cc1)C1N=C(N=C(N)N1CCCCc1ccccc1)N)C
InChI:   InChI=1/C21H26N6O/c1-15(28)24-18-12-10-17(11-13-18)19-25-20(22)26-21(23)27(19)14-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,10-13,19H,5-6,9,14H2,1H3,(H,24,28)(H4,22,23,25,26)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.73133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.48 g/mol  logS: -4.68167  SlogP: 2.70697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663232  Sterimol/B1: 2.46128  Sterimol/B2: 3.68406  Sterimol/B3: 4.52421
  Sterimol/B4: 9.45838  Sterimol/L: 20.321 
 
 Surface and Volume Properties
  Accessible surface: 691.678  Positive charged surface: 453.671  Negative charged surface: 238.007  Volume: 378.375
  Hydrophobic surface: 485.163  Hydrophilic surface: 206.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.