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ENAMINE-ZINC03885950

MMsINC code: MMs01527601

Type: Ionized
Formula: C₂₂H₁₈NO₂-

SMILES:

O=C([O-])c1c2CC(C\C(\c2nc2c1cccc2)=C\c1ccccc1)C

InChI:

InChI=1/C22H19NO2/c1-14-11-16(13-15-7-3-2-4-8-15)21-18(12-14)20(22(24)25)17-9-5-6-10-19(17)23-21/h2-10,13-14H,11-12H2,1H3,(H,24,25)/p-1/b16-13+/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6843 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 328.391 g/mol	logS: -5.70929	SlogP: 3.72117	Reactive groups: 0

Topological Properties
Globularity: 0.0634643	Sterimol/B1: 2.26093	Sterimol/B2: 3.48155	Sterimol/B3: 3.82469
Sterimol/B4: 9.2315	Sterimol/L: 16.2714

Surface and Volume Properties
Accessible surface: 575.817	Positive charged surface: 320.242	Negative charged surface: 250.675	Volume: 325.375
Hydrophobic surface: 467.176	Hydrophilic surface: 108.641

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:

MMs01527600
ENAMINE-ZINC03885950