MMsINC Database Search


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MMsINC code: MMs01667403

Type: Neutral
Formula: C₂₃H₁₉N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)C(=O)Nc1cc(C)c(cc1)C)c1ccccc1

InChI:

InChI=1/C23H19N3O2/c1-15-12-13-17(14-16(15)2)24-22(27)21-19-10-6-7-11-20(19)23(28)26(25-21)18-8-4-3-5-9-18/h3-14H,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.934 kcal/mol

Physical Properties
Molecular Weight: 369.424 g/mol	logS: -6.85359	SlogP: 4.30664	Reactive groups: 0

Topological Properties
Globularity: 0.0396412	Sterimol/B1: 2.90247	Sterimol/B2: 3.57047	Sterimol/B3: 4.81594
Sterimol/B4: 8.37876	Sterimol/L: 16.3213

Surface and Volume Properties
Accessible surface: 636.388	Positive charged surface: 359.204	Negative charged surface: 277.184	Volume: 357.875
Hydrophobic surface: 567.421	Hydrophilic surface: 68.967

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.