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CHEMBRIDGE-ZINC04989026

 MMsINC code: MMs00821146
Type: Neutral
Formula: C19H24N2O2
SMILES:   O(C)c1cc(O)c(cc1)CN1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C19H24N2O2/c1-23-18-8-7-17(19(22)13-18)15-21-11-9-20(10-12-21)14-16-5-3-2-4-6-16/h2-8,13,22H,9-12,14-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.413 g/mol  logS: -2.75939  SlogP: 3.2514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827775  Sterimol/B1: 2.71851  Sterimol/B2: 3.40877  Sterimol/B3: 5.29868
  Sterimol/B4: 6.78559  Sterimol/L: 17.0517 
 
 Surface and Volume Properties
  Accessible surface: 587.044  Positive charged surface: 435.924  Negative charged surface: 151.12  Volume: 322.125
  Hydrophobic surface: 528.399  Hydrophilic surface: 58.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00821147
CHEMBRIDGE-ZINC04989026