MMsINC Database Search


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MMsINC code: MMs01402321

Type: Neutral
Formula: C₂₂H₂₂N₂O₅

SMILES:

O=C1N(Cc2ccccc2)C(=O)c2c1cc(cc2)C(OCC(=O)NCCCC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1265 kcal/mol

Physical Properties
Molecular Weight: 394.427 g/mol	logS: -5.30113	SlogP: 2.8223	Reactive groups: 0

Topological Properties
Globularity: 0.0322801	Sterimol/B1: 3.89057	Sterimol/B2: 4.15513	Sterimol/B3: 4.1933
Sterimol/B4: 4.32935	Sterimol/L: 23.3037

Surface and Volume Properties
Accessible surface: 707.197	Positive charged surface: 443.174	Negative charged surface: 264.022	Volume: 373.75
Hydrophobic surface: 514.792	Hydrophilic surface: 192.405

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.