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IFLAB-ZINC00139775

 MMsINC code: MMs01975028
Type: Neutral
Formula: C17H22N2O2
SMILES:   O1C(CN(CC1C)Cc1c(nc2c(cccc2)c1O)C)C
InChI:   InChI=1/C17H22N2O2/c1-11-8-19(9-12(2)21-11)10-15-13(3)18-16-7-5-4-6-14(16)17(15)20/h4-7,11-12H,8-10H2,1-3H3,(H,18,20)/t11-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.7687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.375 g/mol  logS: -2.74221  SlogP: 3.12442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130938  Sterimol/B1: 2.21452  Sterimol/B2: 3.35668  Sterimol/B3: 4.05247
  Sterimol/B4: 8.1583  Sterimol/L: 14.221 
 
 Surface and Volume Properties
  Accessible surface: 516.813  Positive charged surface: 349.97  Negative charged surface: 161.813  Volume: 289.375
  Hydrophobic surface: 420.591  Hydrophilic surface: 96.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01975029
IFLAB-ZINC00139775