MMsINC Database Search


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MMsINC code: MMs00074740

Type: Neutral
Formula: C₂₀H₁₈N₄O₂

SMILES:

O=C1N(C)C(=O)N(c2c1c(n(c2)-c1ccccc1N)-c1ccccc1)C

InChI:

InChI=1/C20H18N4O2/c1-22-16-12-24(15-11-7-6-10-14(15)21)18(13-8-4-3-5-9-13)17(16)19(25)23(2)20(22)26/h3-12H,21H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0905 kcal/mol

Physical Properties
Molecular Weight: 346.39 g/mol	logS: -4.00307	SlogP: 3.3683	Reactive groups: 0

Topological Properties
Globularity: 0.120084	Sterimol/B1: 2.12451	Sterimol/B2: 3.73561	Sterimol/B3: 3.96741
Sterimol/B4: 9.06894	Sterimol/L: 14.1966

Surface and Volume Properties
Accessible surface: 565.969	Positive charged surface: 389.755	Negative charged surface: 176.214	Volume: 328.625
Hydrophobic surface: 457.641	Hydrophilic surface: 108.328

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.