MMsINC Database Search


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MMsINC code: MMs03106726

Type: Neutral
Formula: C₂₀H₂₂N₄O₂

SMILES:

O(CCNc1nc(nc2c1cccc2)-c1ccc(cc1)C(=O)N(C)C)C

InChI:

InChI=1/C20H22N4O2/c1-24(2)20(25)15-10-8-14(9-11-15)18-22-17-7-5-4-6-16(17)19(23-18)21-12-13-26-3/h4-11H,12-13H2,1-3H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1712 kcal/mol

Physical Properties
Molecular Weight: 350.422 g/mol	logS: -5.11058	SlogP: 3.0569	Reactive groups: 0

Topological Properties
Globularity: 0.0172618	Sterimol/B1: 2.80726	Sterimol/B2: 3.25448	Sterimol/B3: 4.37977
Sterimol/B4: 8.3784	Sterimol/L: 18.4294

Surface and Volume Properties
Accessible surface: 637.403	Positive charged surface: 463.247	Negative charged surface: 163.905	Volume: 345.875
Hydrophobic surface: 551.597	Hydrophilic surface: 85.806

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.