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PUBCHEM-ZINC05423887

 MMsINC code: MMs03265529
Type: Neutral
Formula: C17H22N2O
SMILES:   O=C1NC2=C(C=C1)C1(N(C)C)CC(=CC(C2)C1C=C)C
InChI:   InChI=1/C17H22N2O/c1-5-13-12-8-11(2)10-17(13,19(3)4)14-6-7-16(20)18-15(14)9-12/h5-8,12-13H,1,9-10H2,2-4H3,(H,18,20)/t12-,13+,17+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.376 g/mol  logS: -2.117  SlogP: 2.399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.57161  Sterimol/B1: 2.32395  Sterimol/B2: 3.25012  Sterimol/B3: 4.87128
  Sterimol/B4: 8.53884  Sterimol/L: 10.2152 
 
 Surface and Volume Properties
  Accessible surface: 463.019  Positive charged surface: 331.201  Negative charged surface: 131.817  Volume: 274.875
  Hydrophobic surface: 351.132  Hydrophilic surface: 111.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.