MMsINC Database Search


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MMsINC code: MMs03068892

Type: Ionized
Formula: C₁₉H₁₈NO₂-

SMILES:

O=C([O-])c1c2n(cc1-c1ccc(cc1)C(C)(C)C)C=CC=C2

InChI:

InChI=1/C19H19NO2/c1-19(2,3)14-9-7-13(8-10-14)15-12-20-11-5-4-6-16(20)17(15)18(21)22/h4-12H,1-3H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2526 kcal/mol

Physical Properties
Molecular Weight: 292.358 g/mol	logS: -5.45163	SlogP: 3.3136	Reactive groups: 0

Topological Properties
Globularity: 0.0557747	Sterimol/B1: 2.70582	Sterimol/B2: 3.24036	Sterimol/B3: 3.97404
Sterimol/B4: 6.38504	Sterimol/L: 16.1844

Surface and Volume Properties
Accessible surface: 541.597	Positive charged surface: 296.914	Negative charged surface: 244.683	Volume: 299.125
Hydrophobic surface: 402.977	Hydrophilic surface: 138.62

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs03068891
PUBCHEM-ZINC03748419