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PUBCHEM-ZINC04212934

 MMsINC code: MMs03101633
Type: Neutral
Formula: C25H29NO2
SMILES:   O(C(c1ccccc1)c1ccccc1)CCN(C(C(O)c1ccccc1)C)C
InChI:   InChI=1/C25H29NO2/c1-20(24(27)21-12-6-3-7-13-21)26(2)18-19-28-25(22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,20,24-25,27H,18-19H2,1-2H3/t20-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.512 g/mol  logS: -5.05944  SlogP: 5.0375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144724  Sterimol/B1: 2.47233  Sterimol/B2: 3.38587  Sterimol/B3: 5.98985
  Sterimol/B4: 8.46476  Sterimol/L: 17.7659 
 
 Surface and Volume Properties
  Accessible surface: 676.017  Positive charged surface: 421.06  Negative charged surface: 254.957  Volume: 399.375
  Hydrophobic surface: 631.241  Hydrophilic surface: 44.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03101634
PUBCHEM-ZINC04212934