MMsINC Database Search


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MMsINC code: MMs00170305

Type: Neutral
Formula: C₂₀H₁₈N₄O₂

SMILES:

O=C1N(C)C(=O)N(c2c1c(n(c2)-c1ccc(N)cc1)-c1ccccc1)C

InChI:

InChI=1/C20H18N4O2/c1-22-16-12-24(15-10-8-14(21)9-11-15)18(13-6-4-3-5-7-13)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)=73.2648 kcal/mol

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

Topological Properties
Globularity: 0.0556652	Sterimol/B1: 1.969	Sterimol/B2: 2.99683	Sterimol/B3: 3.41854
Sterimol/B4: 9.82092	Sterimol/L: 15.3307

Surface and Volume Properties
Accessible surface: 573.346	Positive charged surface: 394.295	Negative charged surface: 179.051	Volume: 326.625
Hydrophobic surface: 439.418	Hydrophilic surface: 133.928

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.