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PUBCHEM-ZINC05498048

 MMsINC code: MMs03287306
Type: Neutral
Formula: C22H29NO3
SMILES:   O(CC(O)CCNC(Cc1ccccc1)C)c1ccc(cc1)C(=O)CC
InChI:   InChI=1/C22H29NO3/c1-3-22(25)19-9-11-21(12-10-19)26-16-20(24)13-14-23-17(2)15-18-7-5-4-6-8-18/h4-12,17,20,23-24H,3,13-16H2,1-2H3/t17-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.7654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.478 g/mol  logS: -3.87205  SlogP: 3.62987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487136  Sterimol/B1: 2.73912  Sterimol/B2: 4.49244  Sterimol/B3: 5.05951
  Sterimol/B4: 6.15305  Sterimol/L: 20.1536 
 
 Surface and Volume Properties
  Accessible surface: 695.13  Positive charged surface: 454.789  Negative charged surface: 240.34  Volume: 374.75
  Hydrophobic surface: 572.747  Hydrophilic surface: 122.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03287307
PUBCHEM-ZINC05498048