MMsINC Database Search


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MMsINC code: MMs00994963

Type: Neutral
Formula: C₂₁H₁₄N₂O₃

SMILES:

O1c2c(C=C(c3ccc(NC(=O)c4ccncc4)cc3)C1=O)cccc2

InChI:

InChI=1/C21H14N2O3/c24-20(15-9-11-22-12-10-15)23-17-7-5-14(6-8-17)18-13-16-3-1-2-4-19(16)26-21(18)25/h1-13H,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.662 kcal/mol

Physical Properties
Molecular Weight: 342.354 g/mol	logS: -5.26034	SlogP: 3.7935	Reactive groups: 0

Topological Properties
Globularity: 0.0154159	Sterimol/B1: 2.1676	Sterimol/B2: 2.79977	Sterimol/B3: 3.92668
Sterimol/B4: 4.82633	Sterimol/L: 19.9766

Surface and Volume Properties
Accessible surface: 598.373	Positive charged surface: 345.072	Negative charged surface: 253.301	Volume: 318.75
Hydrophobic surface: 488.733	Hydrophilic surface: 109.64

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.