MMsINC Database Search


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MMsINC code: MMs00336560

Type: Neutral
Formula: C₂₂H₁₆N₄O₂

SMILES:

o1c(ccc1\C=C(/C#N)\c1[nH]c2cc(ccc2n1)C)-c1ccc(cc1)C(=O)N

InChI:

InChI=1/C22H16N4O2/c1-13-2-8-18-19(10-13)26-22(25-18)16(12-23)11-17-7-9-20(28-17)14-3-5-15(6-4-14)21(24)27/h2-11H,1H3,(H2,24,27)(H,25,26)/b16-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0439 kcal/mol

Physical Properties
Molecular Weight: 368.396 g/mol	logS: -7.14343	SlogP: 4.2944	Reactive groups: 0

Topological Properties
Globularity: 0.0826856	Sterimol/B1: 1.969	Sterimol/B2: 2.74215	Sterimol/B3: 4.0382
Sterimol/B4: 11.1408	Sterimol/L: 15.9442

Surface and Volume Properties
Accessible surface: 613.242	Positive charged surface: 343.55	Negative charged surface: 269.692	Volume: 348
Hydrophobic surface: 409.582	Hydrophilic surface: 203.66

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.