MMsINC Database Search


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MMsINC code: MMs01883283

Type: Neutral
Formula: C₂₂H₁₉N₅

SMILES:

n1cc2c(n(c3c2cccc3)Cc2ccccc2)c(C#N)c1\N=C\N(C)C

InChI:

InChI=1/C22H19N5/c1-26(2)15-25-22-18(12-23)21-19(13-24-22)17-10-6-7-11-20(17)27(21)14-16-8-4-3-5-9-16/h3-11,13,15H,14H2,1-2H3/b25-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2882 kcal/mol

Physical Properties
Molecular Weight: 353.429 g/mol	logS: -4.67457	SlogP: 4.59728	Reactive groups: 0

Topological Properties
Globularity: 0.063294	Sterimol/B1: 3.11756	Sterimol/B2: 4.23111	Sterimol/B3: 4.76475
Sterimol/B4: 7.33287	Sterimol/L: 16.0222

Surface and Volume Properties
Accessible surface: 611.044	Positive charged surface: 409.539	Negative charged surface: 189.979	Volume: 354.625
Hydrophobic surface: 528.266	Hydrophilic surface: 82.778

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.