MMsINC Database Search


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MMsINC code: MMs02546719

Type: Ionized
Formula: C₂₀H₁₈NO₂-

SMILES:

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

InChI:

InChI=1/C20H19NO2/c1-13(2)11-14-7-9-15(10-8-14)19-12-17(20(22)23)16-5-3-4-6-18(16)21-19/h3-10,12-13H,11H2,1-2H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0881 kcal/mol

Physical Properties
Molecular Weight: 304.369 g/mol	logS: -6.61803	SlogP: 3.46377	Reactive groups: 0

Topological Properties
Globularity: 0.0304722	Sterimol/B1: 3.085	Sterimol/B2: 3.51992	Sterimol/B3: 5.08738
Sterimol/B4: 5.35936	Sterimol/L: 17.3747

Surface and Volume Properties
Accessible surface: 566.654	Positive charged surface: 309.442	Negative charged surface: 246.51	Volume: 307.125
Hydrophobic surface: 433.33	Hydrophilic surface: 133.324

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:

MMs02546718
OAKWOOD-ZINC02576186