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ENAMINE-ZINC06234545

MMsINC code: MMs01660063

Type: Ionized
Formula: C₂₃H₂₀NO₂-

SMILES:

O=C([O-])c1c2CC(C\C(\c2nc2c1cccc2)=C/c1ccccc1C)C

InChI:

InChI=1/C23H21NO2/c1-14-11-17(13-16-8-4-3-7-15(16)2)22-19(12-14)21(23(25)26)18-9-5-6-10-20(18)24-22/h3-10,13-14H,11-12H2,1-2H3,(H,25,26)/p-1/b17-13+/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2815 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 342.418 g/mol	logS: -6.18321	SlogP: 4.02959	Reactive groups: 0

Topological Properties
Globularity: 0.10417	Sterimol/B1: 2.25727	Sterimol/B2: 4.64624	Sterimol/B3: 6.39546
Sterimol/B4: 6.91773	Sterimol/L: 16.2413

Surface and Volume Properties
Accessible surface: 589.948	Positive charged surface: 329.435	Negative charged surface: 255.647	Volume: 343.5
Hydrophobic surface: 480.495	Hydrophilic surface: 109.453

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

MMs01660062
ENAMINE-ZINC06234545