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PUBCHEM-ZINC05885268

 MMsINC code: MMs03428591
Type: Neutral
Formula: C18H24N2O2
SMILES:   O(C(CC)C)C=1NC(=O)C(C)=C(N=1)Cc1cc(cc(c1)C)C
InChI:   InChI=1/C18H24N2O2/c1-6-13(4)22-18-19-16(14(5)17(21)20-18)10-15-8-11(2)7-12(3)9-15/h7-9,13H,6,10H2,1-5H3,(H,19,20,21)/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.402 g/mol  logS: -4.69257  SlogP: 3.42081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138907  Sterimol/B1: 2.16357  Sterimol/B2: 3.98064  Sterimol/B3: 5.55772
  Sterimol/B4: 7.67448  Sterimol/L: 14.2778 
 
 Surface and Volume Properties
  Accessible surface: 566.09  Positive charged surface: 369.577  Negative charged surface: 196.513  Volume: 312.375
  Hydrophobic surface: 440.239  Hydrophilic surface: 125.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.