MMsINC Database Search


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MMsINC code: MMs00939435

Type: Neutral
Formula: C₂₂H₁₉N₃O₃

SMILES:

o1c2cccnc2nc1-c1ccc(NC(=O)c2cc(OCCC)ccc2)cc1

InChI:

InChI=1/C22H19N3O3/c1-2-13-27-18-6-3-5-16(14-18)21(26)24-17-10-8-15(9-11-17)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)=99.6703 kcal/mol

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

Topological Properties
Globularity: 0.0073856	Sterimol/B1: 2.68963	Sterimol/B2: 2.84813	Sterimol/B3: 3.0469
Sterimol/B4: 6.12084	Sterimol/L: 23.8362

Surface and Volume Properties
Accessible surface: 665.966	Positive charged surface: 418.005	Negative charged surface: 247.961	Volume: 356.5
Hydrophobic surface: 539.135	Hydrophilic surface: 126.831

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.