MMsINC Database Search


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MMsINC code: MMs02159996

Type: Neutral
Formula: C₁₉H₂₁N₃O₄

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)N(Cc1cccnc1)CCC#N

InChI:

InChI=1/C19H21N3O4/c1-24-16-10-15(11-17(25-2)18(16)26-3)19(23)22(9-5-7-20)13-14-6-4-8-21-12-14/h4,6,8,10-12H,5,9,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.52 kcal/mol

Physical Properties
Molecular Weight: 355.394 g/mol	logS: -2.34521	SlogP: 2.92988	Reactive groups: 0

Topological Properties
Globularity: 0.082002	Sterimol/B1: 2.37199	Sterimol/B2: 3.48414	Sterimol/B3: 4.27665
Sterimol/B4: 10.3522	Sterimol/L: 15.7155

Surface and Volume Properties
Accessible surface: 603.686	Positive charged surface: 456.73	Negative charged surface: 146.956	Volume: 342.375
Hydrophobic surface: 470.332	Hydrophilic surface: 133.354

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.