MMsINC Database Search


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MMsINC code: MMs03281487

Type: Neutral
Formula: C₂₁H₁₈N₂O₃

SMILES:

Oc1c(cccc1\C=N\NC(=O)c1cc2c(cc1O)cccc2)CC=C

InChI:

InChI=1/C21H18N2O3/c1-2-6-14-9-5-10-17(20(14)25)13-22-23-21(26)18-11-15-7-3-4-8-16(15)12-19(18)24/h2-5,7-13,24-25H,1,6H2,(H,23,26)/b22-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.863 kcal/mol

Physical Properties
Molecular Weight: 346.386 g/mol	logS: -5.85029	SlogP: 3.74337	Reactive groups: 0

Topological Properties
Globularity: 0.014965	Sterimol/B1: 2.45351	Sterimol/B2: 2.94121	Sterimol/B3: 3.85565
Sterimol/B4: 7.07594	Sterimol/L: 19.6683

Surface and Volume Properties
Accessible surface: 624.672	Positive charged surface: 370.559	Negative charged surface: 244.103	Volume: 335.875
Hydrophobic surface: 444.61	Hydrophilic surface: 180.062

Pharmacophoric Properties
Hydrogen bond donors: 3	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.