MMsINC Database Search


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MMsINC code: MMs01336095

Type: Neutral
Formula: C₂₂H₁₇N₃O

SMILES:

O=C(C(C#N)c1nc2c(n1C)cccc2)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C22H17N3O/c1-25-20-12-5-4-11-19(20)24-22(25)18(14-23)21(26)13-16-9-6-8-15-7-2-3-10-17(15)16/h2-12,18H,13H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4004 kcal/mol

Physical Properties
Molecular Weight: 339.398 g/mol	logS: -5.85597	SlogP: 4.50465	Reactive groups: 1

Topological Properties
Globularity: 0.152664	Sterimol/B1: 1.97682	Sterimol/B2: 5.49306	Sterimol/B3: 5.49528
Sterimol/B4: 7.28182	Sterimol/L: 16.2188

Surface and Volume Properties
Accessible surface: 603.179	Positive charged surface: 331.34	Negative charged surface: 262.812	Volume: 332.75
Hydrophobic surface: 506.988	Hydrophilic surface: 96.191

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.