MMsINC Database Search


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MMsINC code: MMs00097158

Type: Neutral
Formula: C₁₉H₂₃N₃O₃

SMILES:

O(C)c1c(OC)cc(cc1OC)CNc1nc2c(n1CC)cccc2

InChI:

InChI=1/C19H23N3O3/c1-5-22-15-9-7-6-8-14(15)21-19(22)20-12-13-10-16(23-2)18(25-4)17(11-13)24-3/h6-11H,5,12H2,1-4H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2594 kcal/mol

Physical Properties
Molecular Weight: 341.411 g/mol	logS: -4.34304	SlogP: 4.2269	Reactive groups: 0

Topological Properties
Globularity: 0.112551	Sterimol/B1: 2.53213	Sterimol/B2: 4.00839	Sterimol/B3: 6.92436
Sterimol/B4: 7.60468	Sterimol/L: 18.1261

Surface and Volume Properties
Accessible surface: 637.961	Positive charged surface: 492.366	Negative charged surface: 145.595	Volume: 339.125
Hydrophobic surface: 556.479	Hydrophilic surface: 81.482

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.