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ENAMINE-ZINC02721245

 MMsINC code: MMs01286267
Type: Neutral
Formula: C14H19N3O
SMILES:   O=C(NCc1nc2c(n1CC)cccc2)CCC
InChI:   InChI=1/C14H19N3O/c1-3-7-14(18)15-10-13-16-11-8-5-6-9-12(11)17(13)4-2/h5-6,8-9H,3-4,7,10H2,1-2H3,(H,15,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.326 g/mol  logS: -2.7281  SlogP: 3.0053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730171  Sterimol/B1: 2.12832  Sterimol/B2: 4.40399  Sterimol/B3: 4.63735
  Sterimol/B4: 5.251  Sterimol/L: 16.176 
 
 Surface and Volume Properties
  Accessible surface: 501.031  Positive charged surface: 335.393  Negative charged surface: 165.639  Volume: 253.25
  Hydrophobic surface: 384.584  Hydrophilic surface: 116.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.