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ENAMINE-ZINC05827546

 MMsINC code: MMs01641676
Type: Neutral
Formula: C24H23N3O2
SMILES:   O=C/1N(C(=O)c2c(cccc2)\C\1=C/NC1(CCCCC1)C#N)c1ccc(cc1)C
InChI:   InChI=1/C24H23N3O2/c1-17-9-11-18(12-10-17)27-22(28)20-8-4-3-7-19(20)21(23(27)29)15-26-24(16-25)13-5-2-6-14-24/h3-4,7-12,15,26H,2,5-6,13-14H2,1H3/b21-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.467 g/mol  logS: -6.13012  SlogP: 4.339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544938  Sterimol/B1: 2.37745  Sterimol/B2: 3.34654  Sterimol/B3: 4.77284
  Sterimol/B4: 11.2955  Sterimol/L: 16.748 
 
 Surface and Volume Properties
  Accessible surface: 654.867  Positive charged surface: 379.166  Negative charged surface: 275.701  Volume: 377.625
  Hydrophobic surface: 553.414  Hydrophilic surface: 101.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01641677
ENAMINE-ZINC05827546