MMsINC Database Search


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MMsINC code: MMs02696904

Type: Neutral
Formula: C₂₀H₁₈N₄

SMILES:

n1cccc(C)c1Nc1nc2c(n1Cc1ccccc1)cccc2

InChI:

InChI=1/C20H18N4/c1-15-8-7-13-21-19(15)23-20-22-17-11-5-6-12-18(17)24(20)14-16-9-3-2-4-10-16/h2-13H,14H2,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.598 kcal/mol

Physical Properties
Molecular Weight: 314.392 g/mol	logS: -4.90214	SlogP: 4.79802	Reactive groups: 0

Topological Properties
Globularity: 0.0999855	Sterimol/B1: 2.74451	Sterimol/B2: 4.14951	Sterimol/B3: 4.58345
Sterimol/B4: 8.05162	Sterimol/L: 13.7137

Surface and Volume Properties
Accessible surface: 565.742	Positive charged surface: 339.478	Negative charged surface: 226.264	Volume: 318.875
Hydrophobic surface: 519.885	Hydrophilic surface: 45.857

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.