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PUBCHEM-ZINC01999243

 MMsINC code: MMs02841719
Type: Neutral
Formula: C18H22N2O2
SMILES:   O(CC(O)CNC(C)C)c1c2c3c([nH]c2ccc1)cccc3
InChI:   InChI=1/C18H22N2O2/c1-12(2)19-10-13(21)11-22-17-9-5-8-16-18(17)14-6-3-4-7-15(14)20-16/h3-9,12-13,19-21H,10-11H2,1-2H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.5407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.386 g/mol  logS: -3.79066  SlogP: 3.0588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325641  Sterimol/B1: 2.10501  Sterimol/B2: 4.91978  Sterimol/B3: 5.68455
  Sterimol/B4: 5.82032  Sterimol/L: 17.2794 
 
 Surface and Volume Properties
  Accessible surface: 581.303  Positive charged surface: 367.852  Negative charged surface: 202.112  Volume: 302.625
  Hydrophobic surface: 459.438  Hydrophilic surface: 121.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02841720
PUBCHEM-ZINC01999243