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PUBCHEM-ZINC04098401

 MMsINC code: MMs03091006
Type: Neutral
Formula: C17H24N2O
SMILES:   O=C1NC2=C(C34N(CCCC3C(CC(C4)C)C2)C)C=C1
InChI:   InChI=1/C17H24N2O/c1-11-8-12-9-15-14(5-6-16(20)18-15)17(10-11)13(12)4-3-7-19(17)2/h5-6,11-13H,3-4,7-10H2,1-2H3,(H,18,20)/t11-,12+,13-,17-/m1/s1

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Potential Energy
Epot(MMFF94)=71.3173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.392 g/mol  logS: -3.21524  SlogP: 2.4569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.658419  Sterimol/B1: 2.93513  Sterimol/B2: 2.95035  Sterimol/B3: 5.86677
  Sterimol/B4: 7.66916  Sterimol/L: 10.8859 
 
 Surface and Volume Properties
  Accessible surface: 459.367  Positive charged surface: 353.98  Negative charged surface: 105.387  Volume: 275.125
  Hydrophobic surface: 367.093  Hydrophilic surface: 92.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03091007
PUBCHEM-ZINC04098401