MMsINC Database Search


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MMsINC code: MMs02284149

Type: Neutral
Formula: C₂₄H₂₀N₂O₄

SMILES:

O1c2c(N=C(c3ccccc3)C1=O)cc(cc2)CNc1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C24H20N2O4/c1-2-29-23(27)18-9-11-19(12-10-18)25-15-16-8-13-21-20(14-16)26-22(24(28)30-21)17-6-4-3-5-7-17/h3-14,25H,2,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.388 kcal/mol

Physical Properties
Molecular Weight: 400.434 g/mol	logS: -6.78846	SlogP: 4.7816	Reactive groups: 0

Topological Properties
Globularity: 0.0312261	Sterimol/B1: 2.05008	Sterimol/B2: 4.39798	Sterimol/B3: 5.94514
Sterimol/B4: 6.94405	Sterimol/L: 23.2224

Surface and Volume Properties
Accessible surface: 712.81	Positive charged surface: 419.15	Negative charged surface: 293.66	Volume: 384.625
Hydrophobic surface: 567.82	Hydrophilic surface: 144.99

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.