MMsINC Database Search


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MMsINC code: MMs00405226

Type: Neutral
Formula: C₂₂H₂₄N₂O₅

SMILES:

O1c2c(N(CC(=O)NCc3ccccc3)C(=O)C1(C)C)cc(cc2)C(OCC)=O

InChI:

InChI=1/C22H24N2O5/c1-4-28-20(26)16-10-11-18-17(12-16)24(21(27)22(2,3)29-18)14-19(25)23-13-15-8-6-5-7-9-15/h5-12H,4,13-14H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.058 kcal/mol

Physical Properties
Molecular Weight: 396.443 g/mol	logS: -4.98403	SlogP: 2.9501	Reactive groups: 0

Topological Properties
Globularity: 0.0514981	Sterimol/B1: 2.53165	Sterimol/B2: 3.09351	Sterimol/B3: 3.54356
Sterimol/B4: 12.3167	Sterimol/L: 17.415

Surface and Volume Properties
Accessible surface: 702.722	Positive charged surface: 446.999	Negative charged surface: 255.723	Volume: 381.125
Hydrophobic surface: 529.077	Hydrophilic surface: 173.645

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.