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IBS-ZINC04860311

 MMsINC code: MMs01902235
Type: Neutral
Formula: C17H22N2O
SMILES:   O=C(CN1CC(CC(C1)C)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C17H22N2O/c1-12-7-13(2)10-19(9-12)11-17(20)15-8-18-16-6-4-3-5-14(15)16/h3-6,8,12-13,18H,7,9-11H2,1-2H3/t12-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.376 g/mol  logS: -3.03527  SlogP: 3.3285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406758  Sterimol/B1: 2.12084  Sterimol/B2: 2.48436  Sterimol/B3: 3.89528
  Sterimol/B4: 6.64499  Sterimol/L: 16.1722 
 
 Surface and Volume Properties
  Accessible surface: 517.955  Positive charged surface: 352.401  Negative charged surface: 160.149  Volume: 282.125
  Hydrophobic surface: 418.447  Hydrophilic surface: 99.508
 
 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


MMs01902236
IBS-ZINC04860311