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PUBCHEM-ZINC00513478

 MMsINC code: MMs02697155
Type: Neutral
Formula: C14H21N3O
SMILES:   OCC(Nc1nc2c(n1CCC)cccc2)CC
InChI:   InChI=1/C14H21N3O/c1-3-9-17-13-8-6-5-7-12(13)16-14(17)15-11(4-2)10-18/h5-8,11,18H,3-4,9-10H2,1-2H3,(H,15,16)/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.3426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.342 g/mol  logS: -2.95221  SlogP: 2.8955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138187  Sterimol/B1: 1.969  Sterimol/B2: 3.5109  Sterimol/B3: 4.32741
  Sterimol/B4: 9.33412  Sterimol/L: 13.1271 
 
 Surface and Volume Properties
  Accessible surface: 496.446  Positive charged surface: 358.072  Negative charged surface: 138.374  Volume: 259.375
  Hydrophobic surface: 392.204  Hydrophilic surface: 104.242
 
 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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Ions/Tautomers related molecules: no related molecules available.