MMsINC Database Search


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MMsINC code: MMs00102115

Type: Ionized
Formula: C₁₈H₁₆NO₂-

SMILES:

O=C([O-])c1cc2c(n(Cc3ccccc3)c(C)c2C)cc1

InChI:

InChI=1/C18H17NO2/c1-12-13(2)19(11-14-6-4-3-5-7-14)17-9-8-15(18(20)21)10-16(12)17/h3-10H,11H2,1-2H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3751 kcal/mol

Physical Properties
Molecular Weight: 278.331 g/mol	logS: -4.0404	SlogP: 2.93634	Reactive groups: 0

Topological Properties
Globularity: 0.127839	Sterimol/B1: 2.28564	Sterimol/B2: 2.89901	Sterimol/B3: 4.52743
Sterimol/B4: 7.7053	Sterimol/L: 14.7623

Surface and Volume Properties
Accessible surface: 506.557	Positive charged surface: 261.428	Negative charged surface: 239.762	Volume: 283.625
Hydrophobic surface: 405.794	Hydrophilic surface: 100.763

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:

MMs00102114
ASINEX-ZINC00262165