MMsINC Database Search


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MMsINC code: MMs01976834

Type: Neutral
Formula: C₂₂H₁₉N₃O

SMILES:

O=C(Nc1ccccc1-c1[nH]c2c(n1)cccc2)c1cc(C)c(cc1)C

InChI:

InChI=1/C22H19N3O/c1-14-11-12-16(13-15(14)2)22(26)25-18-8-4-3-7-17(18)21-23-19-9-5-6-10-20(19)24-21/h3-13H,1-2H3,(H,23,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2018 kcal/mol

Physical Properties
Molecular Weight: 341.414 g/mol	logS: -7.40807	SlogP: 5.09904	Reactive groups: 0

Topological Properties
Globularity: 0.0189835	Sterimol/B1: 2.36429	Sterimol/B2: 3.65533	Sterimol/B3: 4.64473
Sterimol/B4: 9.06618	Sterimol/L: 15.505

Surface and Volume Properties
Accessible surface: 599.098	Positive charged surface: 333.6	Negative charged surface: 265.498	Volume: 337.75
Hydrophobic surface: 543.493	Hydrophilic surface: 55.605

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.