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NANOSIN-ZINC03898546

 MMsINC code: MMs02203495
Type: Neutral
Formula: C19H26N8
SMILES:   n1c(nc(nc1N1CCCCC1)N\N=C\c1ncccc1)N1CCCCC1
InChI:   InChI=1/C19H26N8/c1-5-11-26(12-6-1)18-22-17(25-21-15-16-9-3-4-10-20-16)23-19(24-18)27-13-7-2-8-14-27/h3-4,9-10,15H,1-2,5-8,11-14H2,(H,22,23,24,25)/b21-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.473 g/mol  logS: -4.13535  SlogP: 2.6932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289699  Sterimol/B1: 2.6876  Sterimol/B2: 2.91918  Sterimol/B3: 3.52908
  Sterimol/B4: 10.2619  Sterimol/L: 18.3512 
 
 Surface and Volume Properties
  Accessible surface: 670.769  Positive charged surface: 538.784  Negative charged surface: 131.985  Volume: 362.5
  Hydrophobic surface: 550.614  Hydrophilic surface: 120.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.