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ASINEX-ZINC04964444

 MMsINC code: MMs00413899
Type: Neutral
Formula: C24H22N4O3
SMILES:   O1c2c(OC1)cc1nc(N3CCCN(CC3)C(=O)c3cc(ccc3)C)c(cc1c2)C#N
InChI:   InChI=1/C24H22N4O3/c1-16-4-2-5-17(10-16)24(29)28-7-3-6-27(8-9-28)23-19(14-25)11-18-12-21-22(31-15-30-21)13-20(18)26-23/h2,4-5,10-13H,3,6-9,15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.465 g/mol  logS: -5.17713  SlogP: 3.4961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064008  Sterimol/B1: 2.50931  Sterimol/B2: 5.30379  Sterimol/B3: 5.83672
  Sterimol/B4: 6.88639  Sterimol/L: 18.9339 
 
 Surface and Volume Properties
  Accessible surface: 672.412  Positive charged surface: 428.013  Negative charged surface: 239.304  Volume: 389.75
  Hydrophobic surface: 507.796  Hydrophilic surface: 164.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: no related molecules available.