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NCID-ZINC01575988

MMsINC code: MMs02234608

Type: Neutral
Formula: C₂₂H₂₃N₃O₅

SMILES:

O(Cc1ccccc1)C(=O)NC(C(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O)C

InChI:

InChI=1/C22H23N3O5/c1-14(24-22(29)30-13-15-7-3-2-4-8-15)20(26)25-19(21(27)28)11-16-12-23-18-10-6-5-9-17(16)18/h2-10,12,14,19,23H,11,13H2,1H3,(H,24,29)(H,25,26)(H,27,28)/t14-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0137 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 409.442 g/mol	logS: -4.22272	SlogP: 2.86107	Reactive groups: 0

Topological Properties
Globularity: 0.0905947	Sterimol/B1: 2.20151	Sterimol/B2: 5.17935	Sterimol/B3: 6.41841
Sterimol/B4: 6.71491	Sterimol/L: 18.6781

Surface and Volume Properties
Accessible surface: 705.103	Positive charged surface: 412.137	Negative charged surface: 288.762	Volume: 386.625
Hydrophobic surface: 475.763	Hydrophilic surface: 229.34

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02234609
NCID-ZINC01575988