MMsINC Database Search


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MMsINC code: MMs01646692

Type: Ionized
Formula: C₂₂H₂₀NO₂-

SMILES:

O=C([O-])c1cc(nc2c1cccc2)\C=C\c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C22H21NO2/c1-22(2,3)16-11-8-15(9-12-16)10-13-17-14-19(21(24)25)18-6-4-5-7-20(18)23-17/h4-14H,1-3H3,(H,24,25)/p-1/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6612 kcal/mol

Physical Properties
Molecular Weight: 330.407 g/mol	logS: -6.62305	SlogP: 4.0662	Reactive groups: 0

Topological Properties
Globularity: 0.0257487	Sterimol/B1: 2.03466	Sterimol/B2: 4.71237	Sterimol/B3: 4.89344
Sterimol/B4: 5.65113	Sterimol/L: 18.504

Surface and Volume Properties
Accessible surface: 610.058	Positive charged surface: 331.287	Negative charged surface: 273.299	Volume: 338.125
Hydrophobic surface: 462.648	Hydrophilic surface: 147.41

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:

MMs01646691
ENAMINE-ZINC05937689