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PUBCHEM-ZINC05497679

 MMsINC code: MMs03287050
Type: Neutral
Formula: C19H25NO
SMILES:   O=C(NC(CCCC(C)C)C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C19H25NO/c1-14(2)8-6-9-15(3)20-19(21)18-13-7-11-16-10-4-5-12-17(16)18/h4-5,7,10-15H,6,8-9H2,1-3H3,(H,20,21)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.415 g/mol  logS: -6.32596  SlogP: 4.7844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131254  Sterimol/B1: 2.44332  Sterimol/B2: 4.45988  Sterimol/B3: 4.67448
  Sterimol/B4: 7.64589  Sterimol/L: 16.2648 
 
 Surface and Volume Properties
  Accessible surface: 577.265  Positive charged surface: 369.412  Negative charged surface: 197.928  Volume: 311
  Hydrophobic surface: 493.759  Hydrophilic surface: 83.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.