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NCID-ZINC01589059

 MMsINC code: MMs02244441
Type: Neutral
Formula: C24H23NO2
SMILES:   OC1c2c(ccc3CCN(Cc23)Cc2ccccc2)C(O)c2c1cccc2
InChI:   InChI=1/C24H23NO2/c26-23-18-8-4-5-9-19(18)24(27)22-20(23)11-10-17-12-13-25(15-21(17)22)14-16-6-2-1-3-7-16/h1-11,23-24,26-27H,12-15H2/t23-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.98 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.453 g/mol  logS: -4.64044  SlogP: 4.44547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640659  Sterimol/B1: 3.42959  Sterimol/B2: 4.1619  Sterimol/B3: 4.39461
  Sterimol/B4: 5.91351  Sterimol/L: 18.2462 
 
 Surface and Volume Properties
  Accessible surface: 611.604  Positive charged surface: 376.179  Negative charged surface: 235.425  Volume: 354.875
  Hydrophobic surface: 524.262  Hydrophilic surface: 87.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02244442
NCID-ZINC01589059