MMsINC Database Search


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MMsINC code: MMs02756000

Type: Ionized
Formula: C₁₉H₁₆NO₂-

SMILES:

O=C([O-])c1cc(nc2c1cccc2C)-c1ccc(cc1)CC

InChI:

InChI=1/C19H17NO2/c1-3-13-7-9-14(10-8-13)17-11-16(19(21)22)15-6-4-5-12(2)18(15)20-17/h4-11H,3H2,1-2H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9145 kcal/mol

Physical Properties
Molecular Weight: 290.342 g/mol	logS: -5.74806	SlogP: 3.13609	Reactive groups: 0

Topological Properties
Globularity: 0.0280782	Sterimol/B1: 2.4004	Sterimol/B2: 3.73557	Sterimol/B3: 5.26509
Sterimol/B4: 6.07093	Sterimol/L: 16.5315

Surface and Volume Properties
Accessible surface: 540.796	Positive charged surface: 287.614	Negative charged surface: 242.609	Volume: 290.875
Hydrophobic surface: 419.621	Hydrophilic surface: 121.175

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:

MMs02755999
PUBCHEM-ZINC01009293