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PUBCHEM-ZINC02037250

 MMsINC code: MMs02861796
Type: Neutral
Formula: C22H29NO3
SMILES:   O(C)c1ccc(cc1)C(C(OC(CN(CC)CC)C)=O)c1ccccc1
InChI:   InChI=1/C22H29NO3/c1-5-23(6-2)16-17(3)26-22(24)21(18-10-8-7-9-11-18)19-12-14-20(25-4)15-13-19/h7-15,17,21H,5-6,16H2,1-4H3/t17-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.478 g/mol  logS: -4.40044  SlogP: 4.1006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196909  Sterimol/B1: 3.26689  Sterimol/B2: 5.63596  Sterimol/B3: 6.34038
  Sterimol/B4: 6.48409  Sterimol/L: 16.5787 
 
 Surface and Volume Properties
  Accessible surface: 635.955  Positive charged surface: 442.099  Negative charged surface: 193.856  Volume: 371.375
  Hydrophobic surface: 544.104  Hydrophilic surface: 91.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs02861797
PUBCHEM-ZINC02037250