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PUBCHEM-ZINC03690237

 MMsINC code: MMs03043501
Type: Neutral
Formula: C22H28N2O
SMILES:   O(CCCC)c1ccc(cc1)-c1[nH]c2c(cccc2)c1CCCCN
InChI:   InChI=1/C22H28N2O/c1-2-3-16-25-18-13-11-17(12-14-18)22-20(9-6-7-15-23)19-8-4-5-10-21(19)24-22/h4-5,8,10-14,24H,2-3,6-7,9,15-16,23H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.3259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.479 g/mol  logS: -5.29447  SlogP: 5.29517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554775  Sterimol/B1: 2.8196  Sterimol/B2: 4.66635  Sterimol/B3: 5.38153
  Sterimol/B4: 7.66937  Sterimol/L: 19.1431 
 
 Surface and Volume Properties
  Accessible surface: 672.13  Positive charged surface: 472.493  Negative charged surface: 194.455  Volume: 363.25
  Hydrophobic surface: 551.388  Hydrophilic surface: 120.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03043502
PUBCHEM-ZINC03690237