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NCID-ZINC05722801

 MMsINC code: MMs02489613
Type: Neutral
Formula: C24H27NO2
SMILES:   O(C(NC(=O)C12C(CCCC1)C=Cc1c2cccc1)Cc1ccccc1)C
InChI:   InChI=1/C24H27NO2/c1-27-22(17-18-9-3-2-4-10-18)25-23(26)24-16-8-7-12-20(24)15-14-19-11-5-6-13-21(19)24/h2-6,9-11,13-15,20,22H,7-8,12,16-17H2,1H3,(H,25,26)/t20-,22+,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.0027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.485 g/mol  logS: -5.47531  SlogP: 4.47277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153124  Sterimol/B1: 2.4043  Sterimol/B2: 4.66456  Sterimol/B3: 4.82056
  Sterimol/B4: 8.94201  Sterimol/L: 16.3688 
 
 Surface and Volume Properties
  Accessible surface: 620.724  Positive charged surface: 425.16  Negative charged surface: 195.564  Volume: 372.125
  Hydrophobic surface: 597.672  Hydrophilic surface: 23.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.