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MMsINC code: MMs00781486

Type: Neutral
Formula: C₂₂H₁₆N₄O₂

SMILES:

OC(=O)c1cc(-n2cccc2\C=C(/C#N)\c2[nH]c3c(n2)cc(cc3)C)ccc1

InChI:

InChI=1/C22H16N4O2/c1-14-7-8-19-20(10-14)25-21(24-19)16(13-23)12-18-6-3-9-26(18)17-5-2-4-15(11-17)22(27)28/h2-12H,1H3,(H,24,25)(H,27,28)/b16-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.419 kcal/mol

Physical Properties
Molecular Weight: 368.396 g/mol	logS: -5.02797	SlogP: 4.4244	Reactive groups: 0

Topological Properties
Globularity: 0.389969	Sterimol/B1: 3.68615	Sterimol/B2: 5.1333	Sterimol/B3: 7.23595
Sterimol/B4: 7.33499	Sterimol/L: 12.8374

Surface and Volume Properties
Accessible surface: 588.438	Positive charged surface: 338.296	Negative charged surface: 250.142	Volume: 352.5
Hydrophobic surface: 405.827	Hydrophilic surface: 182.611

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00781487
CHEMBRIDGE-ZINC04738516