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NCID-ZINC01848252

 MMsINC code: MMs02371293
Type: Neutral
Formula: C15H19NO2
SMILES:   O(C(=O)Cc1c2c([nH]c1C)c(cc(c2)C)C)CC
InChI:   InChI=1/C15H19NO2/c1-5-18-14(17)8-12-11(4)16-15-10(3)6-9(2)7-13(12)15/h6-7,16H,5,8H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.8547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.322 g/mol  logS: -3.39297  SlogP: 3.19873  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0697737  Sterimol/B1: 2.65277  Sterimol/B2: 3.7518  Sterimol/B3: 4.31589
  Sterimol/B4: 6.60491  Sterimol/L: 14.4462 
 
 Surface and Volume Properties
  Accessible surface: 508.093  Positive charged surface: 340.969  Negative charged surface: 163.375  Volume: 255.25
  Hydrophobic surface: 434.737  Hydrophilic surface: 73.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.