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CHEMBRIDGE-ZINC00279868

MMsINC code: MMs00600509

Type: Neutral
Formula: C16H17N3
SMILES:   [nH]1nc2c(cc(NCc3cc(ccc3C)C)cc2)c1
InChI:   InChI=1/C16H17N3/c1-11-3-4-12(2)13(7-11)9-17-15-5-6-16-14(8-15)10-18-19-16/h3-8,10,17H,9H2,1-2H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=79.8195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.333 g/mol  logS: -4.1798  SlogP: 4.05824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0951153  Sterimol/B1: 2.35788  Sterimol/B2: 3.76045  Sterimol/B3: 4.54257
  Sterimol/B4: 7.03178  Sterimol/L: 15.546 
 
 Surface and Volume Properties
  Accessible surface: 506.307  Positive charged surface: 298.288  Negative charged surface: 202.64  Volume: 260.375
  Hydrophobic surface: 390.44  Hydrophilic surface: 115.867
 
 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.