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PUBCHEM-ZINC02575722

 MMsINC code: MMs02903545
Type: Neutral
Formula: C22H29NO2
SMILES:   O(C(C(CC(NC)C)(c1ccccc1)c1ccccc1)CC)C(=O)C
InChI:   InChI=1/C22H29NO2/c1-5-21(25-18(3)24)22(16-17(2)23-4,19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,17,21,23H,5,16H2,1-4H3/t17-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.479 g/mol  logS: -4.17736  SlogP: 4.3124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.47758  Sterimol/B1: 2.42618  Sterimol/B2: 3.51507  Sterimol/B3: 6.20536
  Sterimol/B4: 9.77978  Sterimol/L: 13.0474 
 
 Surface and Volume Properties
  Accessible surface: 560.578  Positive charged surface: 353.886  Negative charged surface: 206.692  Volume: 355.125
  Hydrophobic surface: 496.775  Hydrophilic surface: 63.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02903546
PUBCHEM-ZINC02575722