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IBS-ZINC01816592

MMsINC code: MMs01776847

Type: Neutral
Formula: C₂₃H₂₃N₃O₄

SMILES:

o1c2c(cc1C(=O)C=1C(N(CCCN(C)C)C(=O)C=1O)c1cccnc1)cccc2

InChI:

InChI=1/C23H23N3O4/c1-25(2)11-6-12-26-20(16-8-5-10-24-14-16)19(22(28)23(26)29)21(27)18-13-15-7-3-4-9-17(15)30-18/h3-5,7-10,13-14,20,28H,6,11-12H2,1-2H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2585 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 405.454 g/mol	logS: -4.30237	SlogP: 3.4533	Reactive groups: 1

Topological Properties
Globularity: 0.125763	Sterimol/B1: 4.31557	Sterimol/B2: 4.86142	Sterimol/B3: 5.1474
Sterimol/B4: 6.13199	Sterimol/L: 18.6424

Surface and Volume Properties
Accessible surface: 687.282	Positive charged surface: 472.306	Negative charged surface: 208.846	Volume: 386.625
Hydrophobic surface: 557.372	Hydrophilic surface: 129.91

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01776851 IBS-ZINC01816592	MMs01776852 IBS-ZINC01816592	MMs01776854 IBS-ZINC01816592
MMs01776848 IBS-ZINC01816592	MMs01776850 IBS-ZINC01816592	MMs01776853 IBS-ZINC01816592
MMs01776849 IBS-ZINC01816592