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PUBCHEM-ZINC04559806

MMsINC code: MMs03134102

Type: Neutral
Formula: C17H25N3O
SMILES:   O=C(NCC(CN(C)C)(C)C)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C17H25N3O/c1-17(2,12-20(3)4)11-19-16(21)9-13-10-18-15-8-6-5-7-14(13)15/h5-8,10,18H,9,11-12H2,1-4H3,(H,19,21)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=79.2957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.407 g/mol  logS: -2.38558  SlogP: 2.41437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109339  Sterimol/B1: 2.3032  Sterimol/B2: 4.11537  Sterimol/B3: 4.84114
  Sterimol/B4: 6.14381  Sterimol/L: 16.1782 
 
 Surface and Volume Properties
  Accessible surface: 566.03  Positive charged surface: 411.216  Negative charged surface: 151.266  Volume: 307.25
  Hydrophobic surface: 461.582  Hydrophilic surface: 104.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03134103
PUBCHEM-ZINC04559806