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MMsINC code: MMs00875562

Type: Neutral
Formula: C₂₀H₂₂N₄O₂

SMILES:

O(CCN1CCn2c(nc3cc(NC(=O)c4ccccc4)ccc23)C1)C

InChI:

InChI=1/C20H22N4O2/c1-26-12-11-23-9-10-24-18-8-7-16(13-17(18)22-19(24)14-23)21-20(25)15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0125 kcal/mol

Physical Properties
Molecular Weight: 350.422 g/mol	logS: -3.66333	SlogP: 3.2834	Reactive groups: 0

Topological Properties
Globularity: 0.0281403	Sterimol/B1: 2.13557	Sterimol/B2: 2.56163	Sterimol/B3: 4.98973
Sterimol/B4: 7.61507	Sterimol/L: 19.7818

Surface and Volume Properties
Accessible surface: 632.87	Positive charged surface: 446.568	Negative charged surface: 186.301	Volume: 341.75
Hydrophobic surface: 559.038	Hydrophilic surface: 73.832

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

MMs00875563
CHEMDIV-ZINC02437799