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PUBCHEM-ZINC06257058

 MMsINC code: MMs03642631
Type: Neutral
Formula: C17H19N3O2
SMILES:   OC(=O)C1N(CCC1)C(c1ncccc1C)c1cccnc1
InChI:   InChI=1/C17H19N3O2/c1-12-5-2-9-19-15(12)16(13-6-3-8-18-11-13)20-10-4-7-14(20)17(21)22/h2-3,5-6,8-9,11,14,16H,4,7,10H2,1H3,(H,21,22)/t14-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.358 g/mol  logS: -1.36956  SlogP: 2.51892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.353086  Sterimol/B1: 2.14514  Sterimol/B2: 5.16221  Sterimol/B3: 6.39869
  Sterimol/B4: 6.71016  Sterimol/L: 11.4391 
 
 Surface and Volume Properties
  Accessible surface: 492.865  Positive charged surface: 359.738  Negative charged surface: 133.127  Volume: 289
  Hydrophobic surface: 420.722  Hydrophilic surface: 72.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.