MMsINC Database Search


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MMsINC code: MMs00106394

Type: Neutral
Formula: C₂₁H₁₆N₂O₃

SMILES:

o1c2c(nc1-c1ccc(NC(=O)\C=C\c3occc3)cc1)cc(cc2)C

InChI:

InChI=1/C21H16N2O3/c1-14-4-10-19-18(13-14)23-21(26-19)15-5-7-16(8-6-15)22-20(24)11-9-17-3-2-12-25-17/h2-13H,1H3,(H,22,24)/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8901 kcal/mol

Physical Properties
Molecular Weight: 344.37 g/mol	logS: -7.40185	SlogP: 5.04812	Reactive groups: 0

Topological Properties
Globularity: 0.00585167	Sterimol/B1: 2.31064	Sterimol/B2: 2.95	Sterimol/B3: 3.93671
Sterimol/B4: 4.81451	Sterimol/L: 22.7763

Surface and Volume Properties
Accessible surface: 635.138	Positive charged surface: 343.266	Negative charged surface: 291.873	Volume: 328.75
Hydrophobic surface: 543.111	Hydrophilic surface: 92.027

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.