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PUBCHEM-ZINC02010196

 MMsINC code: MMs02848607
Type: Neutral
Formula: C22H25NO3
SMILES:   O(C(=O)c1ccccc1)C1(CCCN(C1)C(C)C)C(=O)c1ccccc1
InChI:   InChI=1/C22H25NO3/c1-17(2)23-15-9-14-22(16-23,20(24)18-10-5-3-6-11-18)26-21(25)19-12-7-4-8-13-19/h3-8,10-13,17H,9,14-16H2,1-2H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.446 g/mol  logS: -4.97055  SlogP: 3.9693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191928  Sterimol/B1: 3.80532  Sterimol/B2: 4.39184  Sterimol/B3: 4.66272
  Sterimol/B4: 6.31147  Sterimol/L: 15.6216 
 
 Surface and Volume Properties
  Accessible surface: 603.893  Positive charged surface: 373.333  Negative charged surface: 230.56  Volume: 353.375
  Hydrophobic surface: 537.006  Hydrophilic surface: 66.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02848608
PUBCHEM-ZINC02010196