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NCID-ZINC01589311

 MMsINC code: MMs02244642
Type: Neutral
Formula: C17H22N2O
SMILES:   O1C2C(CCN(C2)C)c2c([nH]c3c2cccc3)C1(C)C
InChI:   InChI=1/C17H22N2O/c1-17(2)16-15(11-6-4-5-7-13(11)18-16)12-8-9-19(3)10-14(12)20-17/h4-7,12,14,18H,8-10H2,1-3H3/t12-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.0919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.376 g/mol  logS: -2.90525  SlogP: 3.5324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114633  Sterimol/B1: 2.23818  Sterimol/B2: 2.37798  Sterimol/B3: 4.86488
  Sterimol/B4: 8.06327  Sterimol/L: 14.0773 
 
 Surface and Volume Properties
  Accessible surface: 501.935  Positive charged surface: 363.763  Negative charged surface: 133.278  Volume: 278.625
  Hydrophobic surface: 442.895  Hydrophilic surface: 59.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02244643
NCID-ZINC01589311