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PUBCHEM-ZINC03609611

 MMsINC code: MMs03021471
Type: Neutral
Formula: C24H24N2O
SMILES:   O(C1CC2N(C(C1)CC2)C)C1c2c(cccc2)C(=Cc2c1cccc2)C#N
InChI:   InChI=1/C24H24N2O/c1-26-18-10-11-19(26)14-20(13-18)27-24-22-8-3-2-6-16(22)12-17(15-25)21-7-4-5-9-23(21)24/h2-9,12,18-20,24H,10-11,13-14H2,1H3/t18-,19+,20-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.469 g/mol  logS: -5.26037  SlogP: 4.89088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228262  Sterimol/B1: 3.76774  Sterimol/B2: 4.73341  Sterimol/B3: 5.29932
  Sterimol/B4: 7.60267  Sterimol/L: 14.1604 
 
 Surface and Volume Properties
  Accessible surface: 599.869  Positive charged surface: 387.661  Negative charged surface: 212.207  Volume: 363
  Hydrophobic surface: 529.916  Hydrophilic surface: 69.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules


MMs03021472
PUBCHEM-ZINC03609611