MMsINC Database Search


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MMsINC code: MMs02048578

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

O(CC(=O)Nc1ccc(cc1)-c1nc2n(c1)C=CC(=C2)C)c1ccccc1

InChI:

InChI=1/C22H19N3O2/c1-16-11-12-25-14-20(24-21(25)13-16)17-7-9-18(10-8-17)23-22(26)15-27-19-5-3-2-4-6-19/h2-14H,15H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.954 kcal/mol

Physical Properties
Molecular Weight: 357.413 g/mol	logS: -5.38811	SlogP: 4.4552	Reactive groups: 0

Topological Properties
Globularity: 0.00668251	Sterimol/B1: 2.30489	Sterimol/B2: 2.50839	Sterimol/B3: 2.88763
Sterimol/B4: 6.46594	Sterimol/L: 23.1492

Surface and Volume Properties
Accessible surface: 652.552	Positive charged surface: 372.012	Negative charged surface: 280.54	Volume: 349.125
Hydrophobic surface: 571.013	Hydrophilic surface: 81.539

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.