MMsINC Database Search


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MMsINC code: MMs01814601

Type: Neutral
Formula: C₂₂H₁₉N₃O₃

SMILES:

O(C)c1cccc(-c2nc(Nc3cc(OC)ccc3)c3c(n2)cccc3)c1O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.983 kcal/mol

Physical Properties
Molecular Weight: 373.412 g/mol	logS: -6.49047	SlogP: 4.7632	Reactive groups: 0

Topological Properties
Globularity: 0.0223436	Sterimol/B1: 2.00404	Sterimol/B2: 2.75797	Sterimol/B3: 3.81034
Sterimol/B4: 10.4734	Sterimol/L: 17.6191

Surface and Volume Properties
Accessible surface: 628.881	Positive charged surface: 418.172	Negative charged surface: 200.11	Volume: 352.5
Hydrophobic surface: 537.74	Hydrophilic surface: 91.141

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.