MMsINC Database Search


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MMsINC code: MMs00479982

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

O(C(=O)c1c2c([nH]nc2-c2ccccc2)nc(c1)-c1ccc(cc1)C)CC

InChI:

InChI=1/C22H19N3O2/c1-3-27-22(26)17-13-18(15-11-9-14(2)10-12-15)23-21-19(17)20(24-25-21)16-7-5-4-6-8-16/h4-13H,3H2,1-2H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.903 kcal/mol

Physical Properties
Molecular Weight: 357.413 g/mol	logS: -7.61974	SlogP: 4.77702	Reactive groups: 0

Topological Properties
Globularity: 0.0359562	Sterimol/B1: 2.22372	Sterimol/B2: 3.49639	Sterimol/B3: 3.76834
Sterimol/B4: 10.4687	Sterimol/L: 17.9168

Surface and Volume Properties
Accessible surface: 629.782	Positive charged surface: 397.375	Negative charged surface: 223.599	Volume: 348.125
Hydrophobic surface: 521.413	Hydrophilic surface: 108.369

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.