MMsINC Database Search


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MMsINC code: MMs01358396

Type: Neutral
Formula: C₂₁H₁₈N₄

SMILES:

n1n(-c2ccccc2)c(Nc2ccccc2N)cc1-c1ccccc1

InChI:

InChI=1/C21H18N4/c22-18-13-7-8-14-19(18)23-21-15-20(16-9-3-1-4-10-16)24-25(21)17-11-5-2-6-12-17/h1-15,23H,22H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.98 kcal/mol

Physical Properties
Molecular Weight: 326.403 g/mol	logS: -5.58643	SlogP: 4.8651	Reactive groups: 0

Topological Properties
Globularity: 0.0452812	Sterimol/B1: 3.03654	Sterimol/B2: 3.1595	Sterimol/B3: 7.04941
Sterimol/B4: 7.26984	Sterimol/L: 14.3388

Surface and Volume Properties
Accessible surface: 591.057	Positive charged surface: 322.532	Negative charged surface: 268.525	Volume: 327.75
Hydrophobic surface: 523.661	Hydrophilic surface: 67.396

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.