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PUBCHEM-ZINC02033975

 MMsINC code: MMs02860348
Type: Neutral
Formula: C19H25NO2
SMILES:   OC(=O)C(CCCN(C)C)(CC)c1c2c(ccc1)cccc2
InChI:   InChI=1/C19H25NO2/c1-4-19(18(21)22,13-8-14-20(2)3)17-12-7-10-15-9-5-6-11-16(15)17/h5-7,9-12H,4,8,13-14H2,1-3H3,(H,21,22)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.414 g/mol  logS: -4.18661  SlogP: 3.914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114947  Sterimol/B1: 2.35275  Sterimol/B2: 4.122  Sterimol/B3: 5.66077
  Sterimol/B4: 7.02582  Sterimol/L: 16.0076 
 
 Surface and Volume Properties
  Accessible surface: 549.739  Positive charged surface: 381.657  Negative charged surface: 161.007  Volume: 312.125
  Hydrophobic surface: 460.605  Hydrophilic surface: 89.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.