MMsINC Database Search


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MMsINC code: MMs01078479

Type: Neutral
Formula: C₂₂H₁₉N₃O

SMILES:

O=C1N(c2c(cccc2)C1=C(C#N)C#N)Cc1cc(ccc1C)C(C)C

InChI:

InChI=1/C22H19N3O/c1-14(2)16-9-8-15(3)17(10-16)13-25-20-7-5-4-6-19(20)21(22(25)26)18(11-23)12-24/h4-10,14H,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1436 kcal/mol

Physical Properties
Molecular Weight: 341.414 g/mol	logS: -6.6293	SlogP: 4.73239	Reactive groups: 0

Topological Properties
Globularity: 0.121533	Sterimol/B1: 2.4547	Sterimol/B2: 3.73227	Sterimol/B3: 4.27573
Sterimol/B4: 8.99691	Sterimol/L: 15.5972

Surface and Volume Properties
Accessible surface: 583.182	Positive charged surface: 327.479	Negative charged surface: 255.704	Volume: 344
Hydrophobic surface: 384.992	Hydrophilic surface: 198.19

Pharmacophoric Properties
Hydrogen bond donors: 0	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.