MMsINC Database Search


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MMsINC code: MMs01399240

Type: Neutral
Formula: C₂₂H₂₂N₂O₅

SMILES:

O=C1N(CCc2ccccc2)C(=O)c2c1cc(cc2)C(OCC(=O)NC(C)C)=O

InChI:

InChI=1/C22H22N2O5/c1-14(2)23-19(25)13-29-22(28)16-8-9-17-18(12-16)21(27)24(20(17)26)11-10-15-6-4-3-5-7-15/h3-9,12,14H,10-11,13H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.922 kcal/mol

Physical Properties
Molecular Weight: 394.427 g/mol	logS: -4.97282	SlogP: 2.20667	Reactive groups: 0

Topological Properties
Globularity: 0.0128281	Sterimol/B1: 2.44495	Sterimol/B2: 3.6054	Sterimol/B3: 4.12662
Sterimol/B4: 4.62518	Sterimol/L: 24.2004

Surface and Volume Properties
Accessible surface: 709.218	Positive charged surface: 425.097	Negative charged surface: 284.121	Volume: 378.5
Hydrophobic surface: 508.501	Hydrophilic surface: 200.717

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.