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PUBCHEM-ZINC03617205

 MMsINC code: MMs03023424
Type: Neutral
Formula: C22H29NO2
SMILES:   O(CCN(CC)CC)c1ccccc1C(=O)CCc1ccccc1C
InChI:   InChI=1/C22H29NO2/c1-4-23(5-2)16-17-25-22-13-9-8-12-20(22)21(24)15-14-19-11-7-6-10-18(19)3/h6-13H,4-5,14-17H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.0435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.479 g/mol  logS: -4.47769  SlogP: 4.53109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115118  Sterimol/B1: 2.28373  Sterimol/B2: 3.82013  Sterimol/B3: 6.14337
  Sterimol/B4: 8.42685  Sterimol/L: 16.8784 
 
 Surface and Volume Properties
  Accessible surface: 651.706  Positive charged surface: 442.157  Negative charged surface: 209.549  Volume: 368.375
  Hydrophobic surface: 596.286  Hydrophilic surface: 55.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs03023425
PUBCHEM-ZINC03617205