MMsINC Database Search


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MMsINC code: MMs01693614

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

O(Cc1ccc(cc1)C(=O)NCc1[nH]c2c(n1)cccc2)c1ccccc1

InChI:

InChI=1/C22H19N3O2/c26-22(23-14-21-24-19-8-4-5-9-20(19)25-21)17-12-10-16(11-13-17)15-27-18-6-2-1-3-7-18/h1-13H,14-15H2,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6222 kcal/mol

Physical Properties
Molecular Weight: 357.413 g/mol	logS: -5.36871	SlogP: 4.6047	Reactive groups: 0

Topological Properties
Globularity: 0.0442018	Sterimol/B1: 3.01849	Sterimol/B2: 3.71947	Sterimol/B3: 4.27648
Sterimol/B4: 6.99827	Sterimol/L: 20.6821

Surface and Volume Properties
Accessible surface: 671.907	Positive charged surface: 379.825	Negative charged surface: 292.081	Volume: 348.75
Hydrophobic surface: 564.493	Hydrophilic surface: 107.414

Pharmacophoric Properties
Hydrogen bond donors: 3	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.