MMsINC Database Search


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MMsINC code: MMs01939477

Type: Neutral
Formula: C₂₀H₂₂N₄O₂

SMILES:

O=C1N(C=Nc2c1cccc2)CCCC(=O)Nc1ccc(N(C)C)cc1

InChI:

InChI=1/C20H22N4O2/c1-23(2)16-11-9-15(10-12-16)22-19(25)8-5-13-24-14-21-18-7-4-3-6-17(18)20(24)26/h3-4,6-7,9-12,14H,5,8,13H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3554 kcal/mol

Physical Properties
Molecular Weight: 350.422 g/mol	logS: -3.98927	SlogP: 3.2871	Reactive groups: 0

Topological Properties
Globularity: 0.0331928	Sterimol/B1: 1.97386	Sterimol/B2: 3.73887	Sterimol/B3: 3.9304
Sterimol/B4: 7.01547	Sterimol/L: 20.3402

Surface and Volume Properties
Accessible surface: 637.396	Positive charged surface: 449.909	Negative charged surface: 187.486	Volume: 344.375
Hydrophobic surface: 532.064	Hydrophilic surface: 105.332

Pharmacophoric Properties
Hydrogen bond donors: 1	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.