MMsINC Database Search


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MMsINC code: MMs02795557

Type: Neutral
Formula: C₂₂H₂₄N₂O₅

SMILES:

O(CC(=O)N)c1cc2c(n(c(C)c2C(OCC)=O)-c2ccc(OCC)cc2)cc1

InChI:

InChI=1/C22H24N2O5/c1-4-27-16-8-6-15(7-9-16)24-14(3)21(22(26)28-5-2)18-12-17(10-11-19(18)24)29-13-20(23)25/h6-12H,4-5,13H2,1-3H3,(H2,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.967 kcal/mol

Physical Properties
Molecular Weight: 396.443 g/mol	logS: -5.12151	SlogP: 3.37842	Reactive groups: 0

Topological Properties
Globularity: 0.0424914	Sterimol/B1: 3.56085	Sterimol/B2: 3.93541	Sterimol/B3: 7.02032
Sterimol/B4: 8.31332	Sterimol/L: 17.9102

Surface and Volume Properties
Accessible surface: 720.346	Positive charged surface: 456.534	Negative charged surface: 257.306	Volume: 381.625
Hydrophobic surface: 507.851	Hydrophilic surface: 212.495

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.