MMsINC Database Search


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MMsINC code: MMs01744813

Type: Neutral
Formula: C₂₂H₁₉N₃O

SMILES:

O(c1ccc(cc1)C(C)C)c1nc(nc2c1cccc2)-c1ccncc1

InChI:

InChI=1/C22H19N3O/c1-15(2)16-7-9-18(10-8-16)26-22-19-5-3-4-6-20(19)24-21(25-22)17-11-13-23-14-12-17/h3-15H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7569 kcal/mol

Physical Properties
Molecular Weight: 341.414 g/mol	logS: -7.16027	SlogP: 5.6075	Reactive groups: 0

Topological Properties
Globularity: 0.0463982	Sterimol/B1: 3.59095	Sterimol/B2: 3.6788	Sterimol/B3: 4.46432
Sterimol/B4: 8.38172	Sterimol/L: 16.3259

Surface and Volume Properties
Accessible surface: 605.534	Positive charged surface: 386.353	Negative charged surface: 209.125	Volume: 343.375
Hydrophobic surface: 519.998	Hydrophilic surface: 85.536

Pharmacophoric Properties
Hydrogen bond donors: 0	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.