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AURORAFEINCHEMIE-ZINC04785925

 MMsINC code: MMs00470980
Type: Neutral
Formula: C17H22N2O
SMILES:   O=C(CN1CC(CCC1)(C)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C17H22N2O/c1-17(2)8-5-9-19(12-17)11-16(20)14-10-18-15-7-4-3-6-13(14)15/h3-4,6-7,10,18H,5,8-9,11-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.0496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.376 g/mol  logS: -3.03527  SlogP: 3.4726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582348  Sterimol/B1: 3.18254  Sterimol/B2: 3.54819  Sterimol/B3: 3.95024
  Sterimol/B4: 5.37722  Sterimol/L: 16.2201 
 
 Surface and Volume Properties
  Accessible surface: 516.84  Positive charged surface: 343.016  Negative charged surface: 168.409  Volume: 281.5
  Hydrophobic surface: 415.75  Hydrophilic surface: 101.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00470981
AURORAFEINCHEMIE-ZINC04785925