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PUBCHEM-ZINC03695307

 MMsINC code: MMs03045656
Type: Neutral
Formula: C15H19N3
SMILES:   n1n(c2NCCc2c1C(C)C)-c1cc(ccc1)C
InChI:   InChI=1/C15H19N3/c1-10(2)14-13-7-8-16-15(13)18(17-14)12-6-4-5-11(3)9-12/h4-6,9-10,16H,7-8H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.56 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.338 g/mol  logS: -3.02123  SlogP: 3.27209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0948915  Sterimol/B1: 2.73736  Sterimol/B2: 2.81278  Sterimol/B3: 4.34755
  Sterimol/B4: 7.45879  Sterimol/L: 12.4337 
 
 Surface and Volume Properties
  Accessible surface: 504.456  Positive charged surface: 348.28  Negative charged surface: 156.176  Volume: 258.5
  Hydrophobic surface: 421.284  Hydrophilic surface: 83.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.