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PUBCHEM-ZINC03628285

MMsINC code: MMs03026580

Type: Neutral
Formula: C15H19N3O2
SMILES:   O(C)c1cc2cc([nH]c2cc1)C(=O)N1CCN(CC1)C
InChI:   InChI=1/C15H19N3O2/c1-17-5-7-18(8-6-17)15(19)14-10-11-9-12(20-2)3-4-13(11)16-14/h3-4,9-10,16H,5-8H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=88.7396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.336 g/mol  logS: -1.96495  SlogP: 1.5641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470795  Sterimol/B1: 2.54305  Sterimol/B2: 2.54564  Sterimol/B3: 4.0279
  Sterimol/B4: 6.36107  Sterimol/L: 16.9775 
 
 Surface and Volume Properties
  Accessible surface: 513.073  Positive charged surface: 390.642  Negative charged surface: 116.718  Volume: 266.75
  Hydrophobic surface: 450.648  Hydrophilic surface: 62.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03026581
PUBCHEM-ZINC03628285