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PUBCHEM-ZINC02005612

 MMsINC code: MMs02845944
Type: Neutral
Formula: C24H27NO
SMILES:   OC(CCN(CCc1ccccc1)C)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C24H27NO/c1-25(18-16-20-8-4-2-5-9-20)19-17-24(26)23-14-12-22(13-15-23)21-10-6-3-7-11-21/h2-15,24,26H,16-19H2,1H3/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.3291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.486 g/mol  logS: -5.51131  SlogP: 5.04707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326844  Sterimol/B1: 2.24066  Sterimol/B2: 2.40362  Sterimol/B3: 5.12244
  Sterimol/B4: 6.02929  Sterimol/L: 22.6794 
 
 Surface and Volume Properties
  Accessible surface: 669.939  Positive charged surface: 406.621  Negative charged surface: 252.97  Volume: 374.125
  Hydrophobic surface: 633.305  Hydrophilic surface: 36.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02845945
PUBCHEM-ZINC02005612