MMsINC Database Search


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MMsINC code: MMs03350531

Type: Neutral
Formula: C₂₁H₁₇N₃O₂

SMILES:

O(C)c1cc(ccc1O)\C=N/c1ccccc1-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C21H17N3O2/c1-26-20-12-14(10-11-19(20)25)13-22-16-7-3-2-6-15(16)21-23-17-8-4-5-9-18(17)24-21/h2-13,25H,1H3,(H,23,24)/b22-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.838 kcal/mol

Physical Properties
Molecular Weight: 343.386 g/mol	logS: -6.10341	SlogP: 4.6947	Reactive groups: 0

Topological Properties
Globularity: 0.241708	Sterimol/B1: 2.17822	Sterimol/B2: 4.201	Sterimol/B3: 4.43936
Sterimol/B4: 8.22414	Sterimol/L: 13.7454

Surface and Volume Properties
Accessible surface: 550.301	Positive charged surface: 359.84	Negative charged surface: 190.461	Volume: 325.875
Hydrophobic surface: 444.159	Hydrophilic surface: 106.142

Pharmacophoric Properties
Hydrogen bond donors: 3	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.