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IBS-ZINC05206891

MMsINC code: MMs01930216

Type: Neutral
Formula: C₂₃H₂₃N₃O₃

SMILES:

Oc1ccc(cc1)C1C2C(=NC(C)=C1C(=O)Nc1ncccc1)CC(CC2=O)C

InChI:

InChI=1/C23H23N3O3/c1-13-11-17-22(18(28)12-13)21(15-6-8-16(27)9-7-15)20(14(2)25-17)23(29)26-19-5-3-4-10-24-19/h3-10,13,21-22,27H,11-12H2,1-2H3,(H,24,26,29)/t13-,21+,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6423 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 389.455 g/mol	logS: -3.86285	SlogP: 3.8533	Reactive groups: 0

Topological Properties
Globularity: 0.106917	Sterimol/B1: 4.10248	Sterimol/B2: 4.14705	Sterimol/B3: 4.81595
Sterimol/B4: 7.13006	Sterimol/L: 17.3831

Surface and Volume Properties
Accessible surface: 635.395	Positive charged surface: 414.103	Negative charged surface: 221.292	Volume: 372
Hydrophobic surface: 485.933	Hydrophilic surface: 149.462

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs01930217 IBS-ZINC05206891	MMs01930219 IBS-ZINC05206891	MMs01930218 IBS-ZINC05206891
MMs01930220 IBS-ZINC05206891