MMsINC Database Search


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MMsINC code: MMs00839106

Type: Ionized
Formula: C₁₉H₁₆NO₂-

SMILES:

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

InChI:

InChI=1/C19H17NO2/c1-3-13-8-10-14(11-9-13)18-12(2)17(19(21)22)15-6-4-5-7-16(15)20-18/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)=75.5178 kcal/mol

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

Topological Properties
Globularity: 0.0505642	Sterimol/B1: 2.74193	Sterimol/B2: 4.02448	Sterimol/B3: 4.02978
Sterimol/B4: 6.19907	Sterimol/L: 16.1399

Surface and Volume Properties
Accessible surface: 532.835	Positive charged surface: 287.058	Negative charged surface: 239.301	Volume: 290.75
Hydrophobic surface: 425.497	Hydrophilic surface: 107.338

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

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Parent related molecule:

MMs00839105
CHEMDIV-ZINC00204299