MMsINC Database Search


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MMsINC code: MMs01873887

Type: Neutral
Formula: C₂₁H₁₈N₂O₄

SMILES:

O1c2c(cc3c(occ3C)c2)C(C)=C(CC(=O)NCc2cccnc2)C1=O

InChI:

InChI=1/C21H18N2O4/c1-12-11-26-18-8-19-16(6-15(12)18)13(2)17(21(25)27-19)7-20(24)23-10-14-4-3-5-22-9-14/h3-6,8-9,11H,7,10H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7401 kcal/mol

Physical Properties
Molecular Weight: 362.385 g/mol	logS: -5.28104	SlogP: 3.80162	Reactive groups: 0

Topological Properties
Globularity: 0.030102	Sterimol/B1: 1.97587	Sterimol/B2: 2.92902	Sterimol/B3: 3.56277
Sterimol/B4: 7.43107	Sterimol/L: 20.1372

Surface and Volume Properties
Accessible surface: 622.219	Positive charged surface: 383.931	Negative charged surface: 232.482	Volume: 338.625
Hydrophobic surface: 499.601	Hydrophilic surface: 122.618

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.