MMsINC Database Search


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MMsINC code: MMs01691372

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

O(Cc1ccccc1)c1ccc(cc1)C(=O)NCc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C22H19N3O2/c26-22(23-14-21-24-19-8-4-5-9-20(19)25-21)17-10-12-18(13-11-17)27-15-16-6-2-1-3-7-16/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)=76.2267 kcal/mol

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

Topological Properties
Globularity: 0.0406837	Sterimol/B1: 3.35761	Sterimol/B2: 3.80323	Sterimol/B3: 4.07829
Sterimol/B4: 7.0406	Sterimol/L: 20.5155

Surface and Volume Properties
Accessible surface: 670.067	Positive charged surface: 378.922	Negative charged surface: 291.145	Volume: 349.125
Hydrophobic surface: 562.223	Hydrophilic surface: 107.844

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.