MMsINC Database Search


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MMsINC code: MMs00602325

Type: Neutral
Formula: C₂₁H₁₆N₂O₃

SMILES:

o1c2c(nc1-c1ccccc1)cc(NC(=O)c1ccccc1OC)cc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.406 kcal/mol

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

Topological Properties
Globularity: 0.0155463	Sterimol/B1: 2.20987	Sterimol/B2: 2.26071	Sterimol/B3: 3.77549
Sterimol/B4: 8.5046	Sterimol/L: 19.3498

Surface and Volume Properties
Accessible surface: 612.447	Positive charged surface: 377.464	Negative charged surface: 234.983	Volume: 327.125
Hydrophobic surface: 538.119	Hydrophilic surface: 74.328

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.