MMsINC Database Search


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MMsINC code: MMs02702687

Type: Neutral
Formula: C₂₁H₁₆N₂O₃

SMILES:

o1c2c(nc1-c1cc(NC(=O)c3ccccc3)ccc1)cc(OC)cc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5187 kcal/mol

Physical Properties
Molecular Weight: 344.37 g/mol	logS: -6.72092	SlogP: 4.7557	Reactive groups: 0

Topological Properties
Globularity: 0.0108357	Sterimol/B1: 2.71561	Sterimol/B2: 2.93184	Sterimol/B3: 3.7257
Sterimol/B4: 8.14395	Sterimol/L: 19.7503

Surface and Volume Properties
Accessible surface: 618.479	Positive charged surface: 370.955	Negative charged surface: 247.524	Volume: 326.25
Hydrophobic surface: 530.795	Hydrophilic surface: 87.684

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.