MMsINC Database Search


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MMsINC code: MMs00210394

Type: Neutral
Formula: C₁₉H₂₅N₃O₄

SMILES:

O(CC)c1c(OCC)cc(cc1OCC)C(=O)Nc1nc(cc(n1)C)C

InChI:

InChI=1/C19H25N3O4/c1-6-24-15-10-14(11-16(25-7-2)17(15)26-8-3)18(23)22-19-20-12(4)9-13(5)21-19/h9-11H,6-8H2,1-5H3,(H,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4129 kcal/mol

Physical Properties
Molecular Weight: 359.426 g/mol	logS: -4.61902	SlogP: 3.54184	Reactive groups: 0

Topological Properties
Globularity: 0.0202215	Sterimol/B1: 2.46993	Sterimol/B2: 2.49475	Sterimol/B3: 3.2568
Sterimol/B4: 11.6919	Sterimol/L: 17.4982

Surface and Volume Properties
Accessible surface: 690.638	Positive charged surface: 494.162	Negative charged surface: 196.476	Volume: 354.625
Hydrophobic surface: 541.257	Hydrophilic surface: 149.381

Pharmacophoric Properties
Hydrogen bond donors: 1	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.