MMsINC Database Search


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MMsINC code: MMs00678723

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

O(C)c1cc(ccc1)C(Nc1ncccc1)c1ccc2c(nccc2)c1O

InChI:

InChI=1/C22H19N3O2/c1-27-17-8-4-6-16(14-17)20(25-19-9-2-3-12-23-19)18-11-10-15-7-5-13-24-21(15)22(18)26/h2-14,20,26H,1H3,(H,23,25)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.023 kcal/mol

Physical Properties
Molecular Weight: 357.413 g/mol	logS: -4.04723	SlogP: 4.641	Reactive groups: 0

Topological Properties
Globularity: 0.197697	Sterimol/B1: 3.14058	Sterimol/B2: 5.35909	Sterimol/B3: 6.83394
Sterimol/B4: 6.93245	Sterimol/L: 14.1705

Surface and Volume Properties
Accessible surface: 613.886	Positive charged surface: 407.925	Negative charged surface: 200.363	Volume: 346.75
Hydrophobic surface: 524.505	Hydrophilic surface: 89.381

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.