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PUBCHEM-ZINC05672191

 MMsINC code: MMs03342623
Type: Neutral
Formula: C23H25NO
SMILES:   Oc1ccccc1C(NCCC(c1ccccc1)c1ccccc1)C
InChI:   InChI=1/C23H25NO/c1-18(21-14-8-9-15-23(21)25)24-17-16-22(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-15,18,22,24-25H,16-17H2,1H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.6414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.459 g/mol  logS: -4.76424  SlogP: 5.3605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151067  Sterimol/B1: 2.11471  Sterimol/B2: 4.15289  Sterimol/B3: 6.47984
  Sterimol/B4: 6.95089  Sterimol/L: 16.3652 
 
 Surface and Volume Properties
  Accessible surface: 631.964  Positive charged surface: 374.292  Negative charged surface: 257.672  Volume: 355.25
  Hydrophobic surface: 565.161  Hydrophilic surface: 66.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03342624
PUBCHEM-ZINC05672191