MMsINC Database Search


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MMsINC code: MMs01850404

Type: Neutral
Formula: C₁₈H₁₉N₃O₃

SMILES:

O=C/1N(c2ccccc2)C(=O)N\C\1=C/c1cc(n(COC)c1C)C

InChI:

InChI=1/C18H19N3O3/c1-12-9-14(13(2)20(12)11-24-3)10-16-17(22)21(18(23)19-16)15-7-5-4-6-8-15/h4-10H,11H2,1-3H3,(H,19,23)/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5497 kcal/mol

Physical Properties
Molecular Weight: 325.368 g/mol	logS: -3.00977	SlogP: 3.07254	Reactive groups: 0

Topological Properties
Globularity: 0.0215682	Sterimol/B1: 2.11029	Sterimol/B2: 2.13831	Sterimol/B3: 4.47034
Sterimol/B4: 6.96108	Sterimol/L: 18.8119

Surface and Volume Properties
Accessible surface: 590.084	Positive charged surface: 364.391	Negative charged surface: 225.692	Volume: 314
Hydrophobic surface: 476.303	Hydrophilic surface: 113.781

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.