MMsINC Database Search


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MMsINC code: MMs00603739

Type: Neutral
Formula: C₂₁H₁₉N₅

SMILES:

n1c(nc(-n2nccc2)cc1Nc1cc(ccc1C)C)-c1ccccc1

InChI:

InChI=1/C21H19N5/c1-15-9-10-16(2)18(13-15)23-19-14-20(26-12-6-11-22-26)25-21(24-19)17-7-4-3-5-8-17/h3-14H,1-2H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5137 kcal/mol

Physical Properties
Molecular Weight: 341.418 g/mol	logS: -6.00454	SlogP: 4.68974	Reactive groups: 0

Topological Properties
Globularity: 0.0353303	Sterimol/B1: 2.24299	Sterimol/B2: 4.3009	Sterimol/B3: 5.86768
Sterimol/B4: 7.5584	Sterimol/L: 15.7842

Surface and Volume Properties
Accessible surface: 593.683	Positive charged surface: 343.429	Negative charged surface: 245.645	Volume: 341.75
Hydrophobic surface: 516.212	Hydrophilic surface: 77.471

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.