MMsINC Database Search


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MMsINC code: MMs00746229

Type: Neutral
Formula: C₂₂H₁₉N₃O₃

SMILES:

o1c2cccnc2nc1-c1cc(NC(=O)c2ccc(OCCC)cc2)ccc1

InChI:

InChI=1/C22H19N3O3/c1-2-13-27-18-10-8-15(9-11-18)21(26)24-17-6-3-5-16(14-17)22-25-20-19(28-22)7-4-12-23-20/h3-12,14H,2,13H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.527 kcal/mol

Physical Properties
Molecular Weight: 373.412 g/mol	logS: -7.70138	SlogP: 4.9309	Reactive groups: 0

Topological Properties
Globularity: 0.0156191	Sterimol/B1: 2.51989	Sterimol/B2: 4.29831	Sterimol/B3: 5.45609
Sterimol/B4: 6.48021	Sterimol/L: 22.3503

Surface and Volume Properties
Accessible surface: 673.91	Positive charged surface: 419.058	Negative charged surface: 254.853	Volume: 358
Hydrophobic surface: 546.051	Hydrophilic surface: 127.859

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.