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MAYBRIDGE-ZINC04369950

 MMsINC code: MMs02172137
Type: Neutral
Formula: C22H27NO2
SMILES:   O(CCCC#N)c1cc2CCC3C4CCC(=O)C4(CCC3c2cc1)C
InChI:   InChI=1/C22H27NO2/c1-22-11-10-18-17-7-5-16(25-13-3-2-12-23)14-15(17)4-6-19(18)20(22)8-9-21(22)24/h5,7,14,18-20H,2-4,6,8-11,13H2,1H3/t18-,19+,20+,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.2423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.463 g/mol  logS: -4.98597  SlogP: 4.79435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045925  Sterimol/B1: 2.21382  Sterimol/B2: 4.02393  Sterimol/B3: 4.44577
  Sterimol/B4: 4.97103  Sterimol/L: 19.9676 
 
 Surface and Volume Properties
  Accessible surface: 599.87  Positive charged surface: 408.989  Negative charged surface: 190.881  Volume: 343.25
  Hydrophobic surface: 462.096  Hydrophilic surface: 137.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.