MMsINC Database Search


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MMsINC code: MMs00943197

Type: Neutral
Formula: C₂₂H₁₉N₃O₃

SMILES:

o1c2cccnc2nc1-c1cc(NC(=O)c2cc(OCCC)ccc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9659 kcal/mol

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

Topological Properties
Globularity: 0.0132368	Sterimol/B1: 2.91813	Sterimol/B2: 3.29472	Sterimol/B3: 4.29505
Sterimol/B4: 8.33655	Sterimol/L: 20.0713

Surface and Volume Properties
Accessible surface: 677.967	Positive charged surface: 421.889	Negative charged surface: 256.077	Volume: 354.125
Hydrophobic surface: 550.376	Hydrophilic surface: 127.591

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.