MMsINC Database Search


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MMsINC code: MMs02808856

Type: Ionized
Formula: C₁₈H₁₇N₂O₂-

SMILES:

O=C([O-])CCCn1c2c(nc1Cc1ccccc1)cccc2

InChI:

InChI=1/C18H18N2O2/c21-18(22)11-6-12-20-16-10-5-4-9-15(16)19-17(20)13-14-7-2-1-3-8-14/h1-5,7-10H,6,11-13H2,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.688 kcal/mol

Physical Properties
Molecular Weight: 293.346 g/mol	logS: -3.67332	SlogP: 2.42357	Reactive groups: 0

Topological Properties
Globularity: 0.124557	Sterimol/B1: 2.10685	Sterimol/B2: 4.94986	Sterimol/B3: 5.30893
Sterimol/B4: 8.06551	Sterimol/L: 13.318

Surface and Volume Properties
Accessible surface: 548.42	Positive charged surface: 300.569	Negative charged surface: 247.851	Volume: 292.125
Hydrophobic surface: 429.947	Hydrophilic surface: 118.473

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:

MMs02808855
PUBCHEM-ZINC01460676