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PUBCHEM-ZINC05910159

 MMsINC code: MMs03440760
Type: Neutral
Formula: C17H20N2O2
SMILES:   O(C(=O)C1NC2(CCCC2)c2[nH]c3c(c2C1)cccc3)C
InChI:   InChI=1/C17H20N2O2/c1-21-16(20)14-10-12-11-6-2-3-7-13(11)18-15(12)17(19-14)8-4-5-9-17/h2-3,6-7,14,18-19H,4-5,8-10H2,1H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.8711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.359 g/mol  logS: -3.11616  SlogP: 2.93597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0935457  Sterimol/B1: 2.40184  Sterimol/B2: 3.21774  Sterimol/B3: 3.79705
  Sterimol/B4: 9.14525  Sterimol/L: 14.3062 
 
 Surface and Volume Properties
  Accessible surface: 523.683  Positive charged surface: 364.582  Negative charged surface: 153.643  Volume: 280.5
  Hydrophobic surface: 461.661  Hydrophilic surface: 62.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03440761
PUBCHEM-ZINC05910159