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PUBCHEM-ZINC03149233

 MMsINC code: MMs03001535
Type: Neutral
Formula: C19H22N2O2
SMILES:   O(CC(O)CNCCc1c2c([nH]c1)cccc2)c1ccccc1
InChI:   InChI=1/C19H22N2O2/c22-16(14-23-17-6-2-1-3-7-17)13-20-11-10-15-12-21-19-9-5-4-8-18(15)19/h1-9,12,16,20-22H,10-11,13-14H2/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.397 g/mol  logS: -3.11893  SlogP: 2.73987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490382  Sterimol/B1: 3.01021  Sterimol/B2: 3.83492  Sterimol/B3: 4.8658
  Sterimol/B4: 5.1399  Sterimol/L: 19.7546 
 
 Surface and Volume Properties
  Accessible surface: 619.921  Positive charged surface: 394.374  Negative charged surface: 220.419  Volume: 319.375
  Hydrophobic surface: 509.319  Hydrophilic surface: 110.602
 
 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


MMs03001536
PUBCHEM-ZINC03149233