MMsINC Database Search


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MMsINC code: MMs00117582

Type: Neutral
Formula: C₂₁H₁₆N₂O₃

SMILES:

o1c2c(nc1-c1ccc(\N=C\c3cccc(C)c3O)cc1O)cccc2

InChI:

InChI=1/C21H16N2O3/c1-13-5-4-6-14(20(13)25)12-22-15-9-10-16(18(24)11-15)21-23-17-7-2-3-8-19(17)26-21/h2-12,24-25H,1H3/b22-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9564 kcal/mol

Physical Properties
Molecular Weight: 344.37 g/mol	logS: -6.06186	SlogP: 4.96502	Reactive groups: 0

Topological Properties
Globularity: 0.0179953	Sterimol/B1: 2.47085	Sterimol/B2: 2.55135	Sterimol/B3: 3.72399
Sterimol/B4: 5.80582	Sterimol/L: 20.0258

Surface and Volume Properties
Accessible surface: 612.881	Positive charged surface: 375.805	Negative charged surface: 237.076	Volume: 328
Hydrophobic surface: 493.635	Hydrophilic surface: 119.246

Pharmacophoric Properties
Hydrogen bond donors: 2	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.