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ENAMINE-ZINC03178378

 MMsINC code: MMs01296627
Type: Neutral
Formula: C18H18N2O2
SMILES:   O=C1c2c(cccc2)C(=O)c2nc(n(c12)C1CCCCC1)C
InChI:   InChI=1/C18H18N2O2/c1-11-19-15-16(20(11)12-7-3-2-4-8-12)18(22)14-10-6-5-9-13(14)17(15)21/h5-6,9-10,12H,2-4,7-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.5288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.354 g/mol  logS: -4.1525  SlogP: 3.56762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835503  Sterimol/B1: 2.45438  Sterimol/B2: 3.62133  Sterimol/B3: 3.62658
  Sterimol/B4: 7.88097  Sterimol/L: 13.5412 
 
 Surface and Volume Properties
  Accessible surface: 506.61  Positive charged surface: 321.236  Negative charged surface: 185.374  Volume: 286.875
  Hydrophobic surface: 432.73  Hydrophilic surface: 73.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.