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ANALYTICONDISCOVERY-ZINC05415074

 MMsINC code: MMs00037140
Type: Neutral
Formula: C29H23N3O2
SMILES:   O=C1N2C(C3CC(CN(C3)C(=O)c3ccc(cc3)C#N)C2)=C(C=C1)c1cc2c(cc1)
cccc2
InChI:   InChI=1/C29H23N3O2/c30-15-19-5-7-22(8-6-19)29(34)31-16-20-13-25(18-31)28-26(11-12-27(33)32(28)17-20)24-10-9-21-3-1-2-4-23(21)14-24/h1-12,14,20,25H,13,16-18H2/t20-,25+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.522 g/mol  logS: -7.05619  SlogP: 4.61308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152126  Sterimol/B1: 2.98336  Sterimol/B2: 3.57004  Sterimol/B3: 6.66319
  Sterimol/B4: 6.92523  Sterimol/L: 19.6395 
 
 Surface and Volume Properties
  Accessible surface: 677.52  Positive charged surface: 388.599  Negative charged surface: 280.191  Volume: 426.375
  Hydrophobic surface: 544.374  Hydrophilic surface: 133.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.