MMsINC Database Search


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MMsINC code: MMs01394952

Type: Neutral
Formula: C₂₁H₁₇N₃O

SMILES:

O=C(Nc1c2c(nccc2)ccc1)\C(=C\c1ccc(cc1C)C)\C#N

InChI:

InChI=1/C21H17N3O/c1-14-8-9-16(15(2)11-14)12-17(13-22)21(25)24-20-7-3-6-19-18(20)5-4-10-23-19/h3-12H,1-2H3,(H,24,25)/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.398 kcal/mol

Physical Properties
Molecular Weight: 327.387 g/mol	logS: -5.78403	SlogP: 4.39732	Reactive groups: 0

Topological Properties
Globularity: 0.00927918	Sterimol/B1: 2.57385	Sterimol/B2: 2.9098	Sterimol/B3: 3.67403
Sterimol/B4: 6.33094	Sterimol/L: 18.1392

Surface and Volume Properties
Accessible surface: 598.536	Positive charged surface: 337.868	Negative charged surface: 254.709	Volume: 325.375
Hydrophobic surface: 494.614	Hydrophilic surface: 103.922

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: no related molecules available.