MMsINC Database Search


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MMsINC code: MMs01246235

Type: Neutral
Formula: C₂₂H₂₂N₂O₅

SMILES:

O=C1N(CC(OCC(=O)Nc2ccc(cc2)CCCC)=O)C(=O)c2c1cccc2

InChI:

InChI=1/C22H22N2O5/c1-2-3-6-15-9-11-16(12-10-15)23-19(25)14-29-20(26)13-24-21(27)17-7-4-5-8-18(17)22(24)28/h4-5,7-12H,2-3,6,13-14H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5378 kcal/mol

Physical Properties
Molecular Weight: 394.427 g/mol	logS: -6.35891	SlogP: 2.80707	Reactive groups: 1

Topological Properties
Globularity: 0.0217161	Sterimol/B1: 2.44694	Sterimol/B2: 2.87588	Sterimol/B3: 4.57617
Sterimol/B4: 5.44989	Sterimol/L: 24.6093

Surface and Volume Properties
Accessible surface: 716.621	Positive charged surface: 441.72	Negative charged surface: 274.901	Volume: 373.5
Hydrophobic surface: 527.86	Hydrophilic surface: 188.761

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.