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CHEMBLOCK-ZINC00243853

 MMsINC code: MMs00503413
Type: Neutral
Formula: C14H21N3O
SMILES:   O=C(N\N=C\c1c(cc(cc1CC)CC)CC)N
InChI:   InChI=1/C14H21N3O/c1-4-10-7-11(5-2)13(12(6-3)8-10)9-16-17-14(15)18/h7-9H,4-6H2,1-3H3,(H3,15,17,18)/b16-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.1978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.342 g/mol  logS: -4.68488  SlogP: 2.37591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718253  Sterimol/B1: 2.27192  Sterimol/B2: 2.72891  Sterimol/B3: 3.54233
  Sterimol/B4: 7.75119  Sterimol/L: 14.6057 
 
 Surface and Volume Properties
  Accessible surface: 496.238  Positive charged surface: 334.576  Negative charged surface: 161.663  Volume: 260.25
  Hydrophobic surface: 298.994  Hydrophilic surface: 197.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.