MMsINC Database Search


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MMsINC code: MMs01059575

Type: Neutral
Formula: C₂₀H₂₂N₄O₂

SMILES:

O=C1N(C=C(NC(=O)Nc2ncc(cc2)C)c2c1cccc2)CC(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1419 kcal/mol

Physical Properties
Molecular Weight: 350.422 g/mol	logS: -3.66753	SlogP: 3.62192	Reactive groups: 0

Topological Properties
Globularity: 0.0536086	Sterimol/B1: 2.37092	Sterimol/B2: 4.0404	Sterimol/B3: 4.31781
Sterimol/B4: 7.11632	Sterimol/L: 18.4512

Surface and Volume Properties
Accessible surface: 625.916	Positive charged surface: 414.207	Negative charged surface: 211.708	Volume: 340.625
Hydrophobic surface: 488.037	Hydrophilic surface: 137.879

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.