MMsINC Database Search


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MMsINC code: MMs01163977

Type: Neutral
Formula: C₂₄H₂₀N₂O₅

SMILES:

O1CC(=O)N(c2c1cccc2)Cc1cc(ccc1)C(=O)NCc1cc2OCOc2cc1

InChI:

InChI=1/C24H20N2O5/c27-23-14-29-20-7-2-1-6-19(20)26(23)13-17-4-3-5-18(10-17)24(28)25-12-16-8-9-21-22(11-16)31-15-30-21/h1-11H,12-15H2,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.52 kcal/mol

Physical Properties
Molecular Weight: 416.433 g/mol	logS: -5.31723	SlogP: 3.8037	Reactive groups: 0

Topological Properties
Globularity: 0.0861646	Sterimol/B1: 2.92153	Sterimol/B2: 3.16927	Sterimol/B3: 5.45189
Sterimol/B4: 8.13119	Sterimol/L: 18.617

Surface and Volume Properties
Accessible surface: 684.523	Positive charged surface: 424.667	Negative charged surface: 259.856	Volume: 382
Hydrophobic surface: 532.545	Hydrophilic surface: 151.978

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.