MMsINC Database Search


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MMsINC code: MMs00839492

Type: Ionized
Formula: C₂₀H₁₈NO₂-

SMILES:

O=C([O-])c1c2c(nc(-c3ccc(cc3)C(C)C)c1C)cccc2

InChI:

InChI=1/C20H19NO2/c1-12(2)14-8-10-15(11-9-14)19-13(3)18(20(22)23)16-6-4-5-7-17(16)21-19/h4-12H,1-3H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4227 kcal/mol

Physical Properties
Molecular Weight: 304.369 g/mol	logS: -6.26328	SlogP: 3.69712	Reactive groups: 0

Topological Properties
Globularity: 0.0490349	Sterimol/B1: 2.40833	Sterimol/B2: 3.07858	Sterimol/B3: 3.78738
Sterimol/B4: 7.78486	Sterimol/L: 16.33

Surface and Volume Properties
Accessible surface: 560.959	Positive charged surface: 307.44	Negative charged surface: 246.804	Volume: 307.625
Hydrophobic surface: 434.381	Hydrophilic surface: 126.578

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

search links for this molecule:

Parent related molecule:

MMs00839491
CHEMDIV-ZINC00205281