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PUBCHEM-ZINC06634329

 MMsINC code: MMs03831056
Type: Neutral
Formula: C18H22N2O3
SMILES:   OC(=O)C12C\C(=N\NC(=O)c3ccccc3)\C(CC1)(C)C2(C)C
InChI:   InChI=1/C18H22N2O3/c1-16(2)17(3)9-10-18(16,15(22)23)11-13(17)19-20-14(21)12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3,(H,20,21)(H,22,23)/b19-13-/t17-,18+/m0/s1

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Potential Energy
Epot(MMFF94)=128.986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.385 g/mol  logS: -3.46953  SlogP: 3.0734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0929644  Sterimol/B1: 2.01503  Sterimol/B2: 4.07089  Sterimol/B3: 4.50614
  Sterimol/B4: 6.01549  Sterimol/L: 16.326 
 
 Surface and Volume Properties
  Accessible surface: 536.573  Positive charged surface: 308.884  Negative charged surface: 227.689  Volume: 304.375
  Hydrophobic surface: 364.116  Hydrophilic surface: 172.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03831057
PUBCHEM-ZINC06634329