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IBS-ZINC02137649

 MMsINC code: MMs01794188
Type: Neutral
Formula: C16H22N2O2
SMILES:   O(C)c1cc2[nH]cc(c2cc1)CCNC(=O)CC(C)C
InChI:   InChI=1/C16H22N2O2/c1-11(2)8-16(19)17-7-6-12-10-18-15-9-13(20-3)4-5-14(12)15/h4-5,9-11,18H,6-8H2,1-3H3,(H,17,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.0376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.364 g/mol  logS: -3.17233  SlogP: 2.88127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463546  Sterimol/B1: 2.23159  Sterimol/B2: 4.70612  Sterimol/B3: 4.91917
  Sterimol/B4: 5.09807  Sterimol/L: 17.5464 
 
 Surface and Volume Properties
  Accessible surface: 562.271  Positive charged surface: 403.88  Negative charged surface: 153.577  Volume: 285.5
  Hydrophobic surface: 421.372  Hydrophilic surface: 140.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.