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PUBCHEM-ZINC06380547

 MMsINC code: MMs03694489
Type: Neutral
Formula: C14H20N6O
SMILES:   OCC1CC(n2c3nc(nc(NCCC)c3nc2)N)C=C1
InChI:   InChI=1/C14H20N6O/c1-2-5-16-12-11-13(19-14(15)18-12)20(8-17-11)10-4-3-9(6-10)7-21/h3-4,8-10,21H,2,5-7H2,1H3,(H3,15,16,18,19)/t9-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.8377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.355 g/mol  logS: -2.73564  SlogP: 1.4354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370934  Sterimol/B1: 2.60975  Sterimol/B2: 3.15674  Sterimol/B3: 4.10979
  Sterimol/B4: 6.77647  Sterimol/L: 18.0049 
 
 Surface and Volume Properties
  Accessible surface: 560.11  Positive charged surface: 445.017  Negative charged surface: 115.092  Volume: 281.125
  Hydrophobic surface: 313.6  Hydrophilic surface: 246.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.