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MMsINC code: MMs01285584

Type: Neutral
Formula: C₂₀H₂₂N₂O₅

SMILES:

O(C(=O)c1ccc(cc1NC(=O)CN(Cc1ccccc1)C)C(OC)=O)C

InChI:

InChI=1/C20H22N2O5/c1-22(12-14-7-5-4-6-8-14)13-18(23)21-17-11-15(19(24)26-2)9-10-16(17)20(25)27-3/h4-11H,12-13H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.905 kcal/mol

Physical Properties
Molecular Weight: 370.405 g/mol	logS: -4.01622	SlogP: 2.5967	Reactive groups: 0

Topological Properties
Globularity: 0.053817	Sterimol/B1: 2.54227	Sterimol/B2: 5.591	Sterimol/B3: 6.42091
Sterimol/B4: 7.49398	Sterimol/L: 16.3411

Surface and Volume Properties
Accessible surface: 661.202	Positive charged surface: 476.516	Negative charged surface: 184.686	Volume: 355.25
Hydrophobic surface: 556.675	Hydrophilic surface: 104.527

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

MMs01285585
ENAMINE-ZINC02684895