MMsINC Database Search


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MMsINC code: MMs03153925

Type: Neutral
Formula: C₁₉H₂₁N₃O₃

SMILES:

O(C)c1cc(ccc1O)CNc1ncc(n1C)-c1cc(OC)ccc1

InChI:

InChI=1/C19H21N3O3/c1-22-16(14-5-4-6-15(10-14)24-2)12-21-19(22)20-11-13-7-8-17(23)18(9-13)25-3/h4-10,12,23H,11H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8317 kcal/mol

Physical Properties
Molecular Weight: 339.395 g/mol	logS: -4.1832	SlogP: 4.0476	Reactive groups: 0

Topological Properties
Globularity: 0.0714862	Sterimol/B1: 3.50096	Sterimol/B2: 4.51711	Sterimol/B3: 4.88223
Sterimol/B4: 5.8463	Sterimol/L: 18.6214

Surface and Volume Properties
Accessible surface: 621.554	Positive charged surface: 468.833	Negative charged surface: 152.721	Volume: 330.125
Hydrophobic surface: 512.645	Hydrophilic surface: 108.909

Pharmacophoric Properties
Hydrogen bond donors: 2	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.