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PUBCHEM-ZINC05735229

 MMsINC code: MMs03365248
Type: Neutral
Formula: C23H29NO2
SMILES:   O(C(CC1N(CCCC1)C)C)C(=O)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C23H29NO2/c1-18(17-21-15-9-10-16-24(21)2)26-23(25)22(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3-8,11-14,18,21-22H,9-10,15-17H2,1-2H3/t18-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.8232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.49 g/mol  logS: -4.65156  SlogP: 4.6246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.289491  Sterimol/B1: 2.31787  Sterimol/B2: 3.49819  Sterimol/B3: 7.35956
  Sterimol/B4: 8.14363  Sterimol/L: 12.8393 
 
 Surface and Volume Properties
  Accessible surface: 611.858  Positive charged surface: 414.423  Negative charged surface: 197.435  Volume: 369.25
  Hydrophobic surface: 581.685  Hydrophilic surface: 30.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03365249
PUBCHEM-ZINC05735229