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PUBCHEM-ZINC06267582

 MMsINC code: MMs03648628
Type: Neutral
Formula: C17H19N3O2
SMILES:   OC(=O)C1N(CCC1)C(c1cccnc1)c1ncc(cc1)C
InChI:   InChI=1/C17H19N3O2/c1-12-6-7-14(19-10-12)16(13-4-2-8-18-11-13)20-9-3-5-15(20)17(21)22/h2,4,6-8,10-11,15-16H,3,5,9H2,1H3,(H,21,22)/t15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.87 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: 0.172644  Sterimol/B1: 2.98246  Sterimol/B2: 4.23468  Sterimol/B3: 5.66487
  Sterimol/B4: 5.79887  Sterimol/L: 12.594 
 
 Surface and Volume Properties
  Accessible surface: 520.229  Positive charged surface: 369.767  Negative charged surface: 150.462  Volume: 288.5
  Hydrophobic surface: 437.394  Hydrophilic surface: 82.835
 
 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


MMs03648629
PUBCHEM-ZINC06267582