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PUBCHEM-ZINC03716096

 MMsINC code: MMs03055371
Type: Neutral
Formula: C14H19N3
SMILES:   [nH]1nc(N)cc1-c1ccc(cc1)C(CC)(C)C
InChI:   InChI=1/C14H19N3/c1-4-14(2,3)11-7-5-10(6-8-11)12-9-13(15)17-16-12/h5-9H,4H2,1-3H3,(H3,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.0313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.327 g/mol  logS: -4.78304  SlogP: 3.3465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044782  Sterimol/B1: 2.52318  Sterimol/B2: 3.62209  Sterimol/B3: 3.62616
  Sterimol/B4: 5.24829  Sterimol/L: 15.2135 
 
 Surface and Volume Properties
  Accessible surface: 460.388  Positive charged surface: 293.261  Negative charged surface: 167.128  Volume: 243.625
  Hydrophobic surface: 268.185  Hydrophilic surface: 192.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.