MMsINC Database Search


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MMsINC code: MMs03107818

Type: Neutral
Formula: C₁₈H₁₈N₄

SMILES:

n1cncc(-c2ccc(N(C)C)cc2)c1Nc1ccccc1

InChI:

InChI=1/C18H18N4/c1-22(2)16-10-8-14(9-11-16)17-12-19-13-20-18(17)21-15-6-4-3-5-7-15/h3-13H,1-2H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7446 kcal/mol

Physical Properties
Molecular Weight: 290.37 g/mol	logS: -4.57311	SlogP: 3.9532	Reactive groups: 0

Topological Properties
Globularity: 0.0589405	Sterimol/B1: 2.44483	Sterimol/B2: 4.27968	Sterimol/B3: 4.66202
Sterimol/B4: 6.16837	Sterimol/L: 15.7422

Surface and Volume Properties
Accessible surface: 547.228	Positive charged surface: 395.118	Negative charged surface: 148.483	Volume: 296.875
Hydrophobic surface: 489.067	Hydrophilic surface: 58.161

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