MMsINC Database Search


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MMsINC code: MMs00912496

Type: Ionized
Formula: C₁₇H₂₀NO₂-

SMILES:

O=C([O-])CCc1n(CCCC)c(cc1)-c1ccccc1

InChI:

InChI=1/C17H21NO2/c1-2-3-13-18-15(10-12-17(19)20)9-11-16(18)14-7-5-4-6-8-14/h4-9,11H,2-3,10,12-13H2,1H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.9445 kcal/mol

Physical Properties
Molecular Weight: 270.352 g/mol	logS: -3.48765	SlogP: 2.90407	Reactive groups: 0

Topological Properties
Globularity: 0.128206	Sterimol/B1: 2.4623	Sterimol/B2: 3.21832	Sterimol/B3: 3.66049
Sterimol/B4: 9.21037	Sterimol/L: 14.9183

Surface and Volume Properties
Accessible surface: 535.494	Positive charged surface: 326.858	Negative charged surface: 208.636	Volume: 284.625
Hydrophobic surface: 413.294	Hydrophilic surface: 122.2

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:

MMs00912495
CHEMDIV-ZINC03634678