MMsINC Database Search


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MMsINC code: MMs00509426

Type: Neutral
Formula: C₂₂H₁₉N₃O₃

SMILES:

O=C1N(CC(=O)Nc2c3c(nc(CC)c2C)cccc3)C(=O)c2c1cccc2

InChI:

InChI=1/C22H19N3O3/c1-3-17-13(2)20(16-10-6-7-11-18(16)23-17)24-19(26)12-25-21(27)14-8-4-5-9-15(14)22(25)28/h4-11H,3,12H2,1-2H3,(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5245 kcal/mol

Physical Properties
Molecular Weight: 373.412 g/mol	logS: -5.19533	SlogP: 3.34029	Reactive groups: 0

Topological Properties
Globularity: 0.0809822	Sterimol/B1: 2.50666	Sterimol/B2: 3.51464	Sterimol/B3: 4.16096
Sterimol/B4: 9.44085	Sterimol/L: 16.0513

Surface and Volume Properties
Accessible surface: 628.61	Positive charged surface: 362.028	Negative charged surface: 261.892	Volume: 352.25
Hydrophobic surface: 483.774	Hydrophilic surface: 144.836

Pharmacophoric Properties
Hydrogen bond donors: 1	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.