MMsINC Database Search


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MMsINC code: MMs00800778

Type: Neutral
Formula: C₂₂H₁₉N₃O₃

SMILES:

o1c2cccnc2nc1-c1cc(C)c(NC(=O)c2ccc(OCC)cc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.575 kcal/mol

Physical Properties
Molecular Weight: 373.412 g/mol	logS: -7.66008	SlogP: 4.84922	Reactive groups: 0

Topological Properties
Globularity: 0.00741973	Sterimol/B1: 2.4597	Sterimol/B2: 3.13324	Sterimol/B3: 4.52561
Sterimol/B4: 4.62165	Sterimol/L: 22.8765

Surface and Volume Properties
Accessible surface: 670.598	Positive charged surface: 416.457	Negative charged surface: 254.141	Volume: 357.125
Hydrophobic surface: 546.275	Hydrophilic surface: 124.323

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.