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PUBCHEM-ZINC06211501

 MMsINC code: MMs03616406
Type: Neutral
Formula: C15H21N6O2+
SMILES:   O=C1N(C)C(=O)N(C=2NC(=[N+]3CCCCC3)N(C1=2)CCC#N)C
InChI:   InChI=1/C15H20N6O2/c1-18-12-11(13(22)19(2)15(18)23)21(10-6-7-16)14(17-12)20-8-4-3-5-9-20/h3-6,8-10H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.5522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.373 g/mol  logS: -1.65585  SlogP: 0.050584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0846109  Sterimol/B1: 1.969  Sterimol/B2: 3.13317  Sterimol/B3: 3.82429
  Sterimol/B4: 10.6389  Sterimol/L: 14.3597 
 
 Surface and Volume Properties
  Accessible surface: 548.434  Positive charged surface: 434.889  Negative charged surface: 113.545  Volume: 299.5
  Hydrophobic surface: 380.044  Hydrophilic surface: 168.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  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.