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PUBCHEM-ZINC05840342

 MMsINC code: MMs03410440
Type: Neutral
Formula: C19H25N3O
SMILES:   O1C2=CC(N(C)C)C=CC2=Nc2cc(C)c(N(CC)CC)cc12
InChI:   InChI=1/C19H25N3O/c1-6-22(7-2)17-12-19-16(10-13(17)3)20-15-9-8-14(21(4)5)11-18(15)23-19/h8-12,14H,6-7H2,1-5H3/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.429 g/mol  logS: -4.22617  SlogP: 3.69002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0865322  Sterimol/B1: 2.51392  Sterimol/B2: 3.30099  Sterimol/B3: 4.82781
  Sterimol/B4: 7.16381  Sterimol/L: 15.2762 
 
 Surface and Volume Properties
  Accessible surface: 582.963  Positive charged surface: 440.915  Negative charged surface: 142.048  Volume: 324.875
  Hydrophobic surface: 494.963  Hydrophilic surface: 88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03410441
PUBCHEM-ZINC05840342