MMsINC Database Search


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MMsINC code: MMs00832931

Type: Neutral
Formula: C₁₈H₁₈N₄O₂

SMILES:

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

InChI:

InChI=1/C18H18N4O2/c1-21(2)14-9-7-13(8-10-14)20-17(23)11-22-12-19-16-6-4-3-5-15(16)18(22)24/h3-10,12H,11H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4144 kcal/mol

Physical Properties
Molecular Weight: 322.368 g/mol	logS: -3.90558	SlogP: 2.5069	Reactive groups: 0

Topological Properties
Globularity: 0.0466103	Sterimol/B1: 1.969	Sterimol/B2: 3.87734	Sterimol/B3: 3.88416
Sterimol/B4: 7.03631	Sterimol/L: 17.853

Surface and Volume Properties
Accessible surface: 581.443	Positive charged surface: 402.111	Negative charged surface: 179.332	Volume: 309.625
Hydrophobic surface: 473.528	Hydrophilic surface: 107.915

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.