MMsINC Database Search


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MMsINC code: MMs01754159

Type: Neutral
Formula: C₂₂H₁₉N₃O

SMILES:

O(C)c1ccc(cc1)-c1nc(NCc2ccccc2)c2c(n1)cccc2

InChI:

InChI=1/C22H19N3O/c1-26-18-13-11-17(12-14-18)21-24-20-10-6-5-9-19(20)22(25-21)23-15-16-7-3-2-4-8-16/h2-14H,15H2,1H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1113 kcal/mol

Physical Properties
Molecular Weight: 341.414 g/mol	logS: -6.74608	SlogP: 5.1839	Reactive groups: 0

Topological Properties
Globularity: 0.0387015	Sterimol/B1: 1.969	Sterimol/B2: 3.6165	Sterimol/B3: 3.61875
Sterimol/B4: 10.7713	Sterimol/L: 17.1843

Surface and Volume Properties
Accessible surface: 633.793	Positive charged surface: 381.877	Negative charged surface: 240.811	Volume: 340.375
Hydrophobic surface: 579.542	Hydrophilic surface: 54.251

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.