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PUBCHEM-ZINC05393958

 MMsINC code: MMs03256613
Type: Neutral
Formula: C19H24N2O2
SMILES:   O(C)c1c(cccc1OC)CN1CCCCC1c1cccnc1
InChI:   InChI=1/C19H24N2O2/c1-22-18-10-5-7-16(19(18)23-2)14-21-12-4-3-9-17(21)15-8-6-11-20-13-15/h5-8,10-11,13,17H,3-4,9,12,14H2,1-2H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.6181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.413 g/mol  logS: -2.621  SlogP: 4.1879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214786  Sterimol/B1: 3.01192  Sterimol/B2: 4.89615  Sterimol/B3: 5.15517
  Sterimol/B4: 6.6762  Sterimol/L: 13.2445 
 
 Surface and Volume Properties
  Accessible surface: 541.099  Positive charged surface: 421.237  Negative charged surface: 119.862  Volume: 318.25
  Hydrophobic surface: 513.109  Hydrophilic surface: 27.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03256614
PUBCHEM-ZINC05393958