MMsINC Database Search


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MMsINC code: MMs03688387

Type: Neutral
Formula: C₂₀H₂₄N₄O₂

SMILES:

O=C(N\N=C(\C)/c1cc(N)ccc1)c1ccc(NC(=O)CC(C)C)cc1

InChI:

InChI=1/C20H24N4O2/c1-13(2)11-19(25)22-18-9-7-15(8-10-18)20(26)24-23-14(3)16-5-4-6-17(21)12-16/h4-10,12-13H,11,21H2,1-3H3,(H,22,25)(H,24,26)/b23-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.597 kcal/mol

Physical Properties
Molecular Weight: 352.438 g/mol	logS: -5.00685	SlogP: 3.4074	Reactive groups: 0

Topological Properties
Globularity: 0.0366134	Sterimol/B1: 2.87135	Sterimol/B2: 3.96878	Sterimol/B3: 3.99046
Sterimol/B4: 7.67303	Sterimol/L: 17.9887

Surface and Volume Properties
Accessible surface: 656.77	Positive charged surface: 419.147	Negative charged surface: 237.624	Volume: 351.125
Hydrophobic surface: 456.26	Hydrophilic surface: 200.51

Pharmacophoric Properties
Hydrogen bond donors: 3	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.