MMsINC Database Search


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MMsINC code: MMs00897173

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

O=C1Nc2c(N=C1c1ccccc1NC(=O)CCC)cc1c(c2)cccc1

InChI:

InChI=1/C22H19N3O2/c1-2-7-20(26)23-17-11-6-5-10-16(17)21-22(27)25-19-13-15-9-4-3-8-14(15)12-18(19)24-21/h3-6,8-13H,2,7H2,1H3,(H,23,26)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.807 kcal/mol

Physical Properties
Molecular Weight: 357.413 g/mol	logS: -6.76367	SlogP: 4.6513	Reactive groups: 0

Topological Properties
Globularity: 0.069633	Sterimol/B1: 2.03241	Sterimol/B2: 3.31111	Sterimol/B3: 4.67458
Sterimol/B4: 10.6734	Sterimol/L: 16.9617

Surface and Volume Properties
Accessible surface: 635.819	Positive charged surface: 374.093	Negative charged surface: 249.216	Volume: 344.875
Hydrophobic surface: 521.756	Hydrophilic surface: 114.063

Pharmacophoric Properties
Hydrogen bond donors: 2	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.