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PUBCHEM-ZINC05985227

 MMsINC code: MMs03477616
Type: Neutral
Formula: C19H24N2O2
SMILES:   O(CC)c1c2c(ccc1OC)C(NCC2)c1ncc(cc1)CC
InChI:   InChI=1/C19H24N2O2/c1-4-13-6-8-16(21-12-13)18-14-7-9-17(22-3)19(23-5-2)15(14)10-11-20-18/h6-9,12,18,20H,4-5,10-11H2,1-3H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.63 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.413 g/mol  logS: -3.07559  SlogP: 3.38184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657526  Sterimol/B1: 3.22741  Sterimol/B2: 4.2804  Sterimol/B3: 4.60207
  Sterimol/B4: 7.21076  Sterimol/L: 16.8321 
 
 Surface and Volume Properties
  Accessible surface: 595.877  Positive charged surface: 461.534  Negative charged surface: 134.343  Volume: 320.125
  Hydrophobic surface: 507.569  Hydrophilic surface: 88.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03477617
PUBCHEM-ZINC05985227