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PUBCHEM-ZINC02000148

 MMsINC code: MMs02842477
Type: Neutral
Formula: C19H24N2O2
SMILES:   O(CCN(C)C)C1c2cc(OC)ccc2CCc2ncccc12
InChI:   InChI=1/C19H24N2O2/c1-21(2)11-12-23-19-16-5-4-10-20-18(16)9-7-14-6-8-15(22-3)13-17(14)19/h4-6,8,10,13,19H,7,9,11-12H2,1-3H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.413 g/mol  logS: -2.33093  SlogP: 2.95184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130897  Sterimol/B1: 2.55616  Sterimol/B2: 4.04986  Sterimol/B3: 4.61412
  Sterimol/B4: 7.46982  Sterimol/L: 13.575 
 
 Surface and Volume Properties
  Accessible surface: 565.657  Positive charged surface: 465.37  Negative charged surface: 100.287  Volume: 319
  Hydrophobic surface: 540.543  Hydrophilic surface: 25.114
 
 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


MMs02842478
PUBCHEM-ZINC02000148