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PUBCHEM-ZINC04678914

 MMsINC code: MMs03154111
Type: Neutral
Formula: C15H21N3O
SMILES:   OCCN(Cc1cn[nH]c1-c1ccc(cc1)C)CC
InChI:   InChI=1/C15H21N3O/c1-3-18(8-9-19)11-14-10-16-17-15(14)13-6-4-12(2)5-7-13/h4-7,10,19H,3,8-9,11H2,1-2H3,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.353 g/mol  logS: -2.68614  SlogP: 2.46572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195893  Sterimol/B1: 2.24725  Sterimol/B2: 2.49313  Sterimol/B3: 5.97535
  Sterimol/B4: 8.12017  Sterimol/L: 12.5803 
 
 Surface and Volume Properties
  Accessible surface: 486.463  Positive charged surface: 354.597  Negative charged surface: 131.866  Volume: 270.375
  Hydrophobic surface: 361.868  Hydrophilic surface: 124.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03154112
PUBCHEM-ZINC04678914