MMsINC Database Search


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MMsINC code: MMs00180333

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

O(C)c1ccccc1CNc1ncc(n1C)-c1ccc(OC)cc1

InChI:

InChI=1/C19H21N3O2/c1-22-17(14-8-10-16(23-2)11-9-14)13-21-19(22)20-12-15-6-4-5-7-18(15)24-3/h4-11,13H,12H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5001 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -4.54515	SlogP: 4.342	Reactive groups: 0

Topological Properties
Globularity: 0.0617533	Sterimol/B1: 2.97877	Sterimol/B2: 3.65418	Sterimol/B3: 4.91874
Sterimol/B4: 5.27414	Sterimol/L: 19.0028

Surface and Volume Properties
Accessible surface: 604.76	Positive charged surface: 451.654	Negative charged surface: 153.107	Volume: 326.375
Hydrophobic surface: 554.176	Hydrophilic surface: 50.584

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.