MMsINC Database Search


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MMsINC code: MMs01641068

Type: Neutral
Formula: C₂₂H₂₄N₄O₂

SMILES:

O=C(NCC(=O)Nc1cccc(C)c1C)c1c(n(nc1C)-c1ccccc1)C

InChI:

InChI=1/C22H24N4O2/c1-14-9-8-12-19(15(14)2)24-20(27)13-23-22(28)21-16(3)25-26(17(21)4)18-10-6-5-7-11-18/h5-12H,13H2,1-4H3,(H,23,28)(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.561 kcal/mol

Physical Properties
Molecular Weight: 376.46 g/mol	logS: -4.94252	SlogP: 3.47448	Reactive groups: 0

Topological Properties
Globularity: 0.0803079	Sterimol/B1: 2.93107	Sterimol/B2: 4.63063	Sterimol/B3: 4.73486
Sterimol/B4: 7.03241	Sterimol/L: 20.4065

Surface and Volume Properties
Accessible surface: 687.58	Positive charged surface: 403.916	Negative charged surface: 283.664	Volume: 375.625
Hydrophobic surface: 593.414	Hydrophilic surface: 94.166

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.