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ENAMINE-ZINC03885048

MMsINC code: MMs01526946

Type: Ionized
Formula: C₂₄H₂₂NO₂-

SMILES:

O=C([O-])c1c2c(nc3c1cccc3)/C(/CC2)=C/c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C24H23NO2/c1-24(2,3)17-11-8-15(9-12-17)14-16-10-13-19-21(23(26)27)18-6-4-5-7-20(18)25-22(16)19/h4-9,11-12,14H,10,13H2,1-3H3,(H,26,27)/p-1/b16-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8093 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 356.445 g/mol	logS: -6.69843	SlogP: 4.38257	Reactive groups: 0

Topological Properties
Globularity: 0.0412801	Sterimol/B1: 2.46467	Sterimol/B2: 4.40834	Sterimol/B3: 4.78875
Sterimol/B4: 5.78752	Sterimol/L: 18.7196

Surface and Volume Properties
Accessible surface: 625.446	Positive charged surface: 367.331	Negative charged surface: 253.2	Volume: 363.75
Hydrophobic surface: 487.647	Hydrophilic surface: 137.799

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs01526945
ENAMINE-ZINC03885048