MMsINC Database Search


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MMsINC code: MMs01948898

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

O=C1N(Cc2c1c(ccc2)C(=O)NCc1ccccc1)Cc1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5522 kcal/mol

Physical Properties
Molecular Weight: 357.413 g/mol	logS: -3.97121	SlogP: 3.9668	Reactive groups: 0

Topological Properties
Globularity: 0.0637389	Sterimol/B1: 3.33469	Sterimol/B2: 4.31672	Sterimol/B3: 4.38814
Sterimol/B4: 6.16087	Sterimol/L: 18.7221

Surface and Volume Properties
Accessible surface: 637.081	Positive charged surface: 412.857	Negative charged surface: 224.224	Volume: 349.375
Hydrophobic surface: 545.803	Hydrophilic surface: 91.278

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.