MMsINC Database Search


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MMsINC code: MMs01862847

Type: Neutral
Formula: C₂₄H₂₀N₂O₅

SMILES:

O(c1ccc(cc1)C(OCC)=O)c1nc(nc2c1cccc2)-c1cccc(OC)c1O

InChI:

InChI=1/C24H20N2O5/c1-3-30-24(28)15-11-13-16(14-12-15)31-23-17-7-4-5-9-19(17)25-22(26-23)18-8-6-10-20(29-2)21(18)27/h4-14,27H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.861 kcal/mol

Physical Properties
Molecular Weight: 416.433 g/mol	logS: -7.31142	SlogP: 4.98	Reactive groups: 0

Topological Properties
Globularity: 0.144899	Sterimol/B1: 2.39067	Sterimol/B2: 6.15543	Sterimol/B3: 6.66567
Sterimol/B4: 8.54037	Sterimol/L: 15.9321

Surface and Volume Properties
Accessible surface: 712.605	Positive charged surface: 452.615	Negative charged surface: 252.914	Volume: 389.875
Hydrophobic surface: 581.591	Hydrophilic surface: 131.014

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.