MMsINC Database Search


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MMsINC code: MMs00139587

Type: Ionized
Formula: C₁₆H₁₈NO₂-

SMILES:

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

InChI:

InChI=1/C16H19NO2/c1-2-12-17-14(9-11-16(18)19)8-10-15(17)13-6-4-3-5-7-13/h3-8,10H,2,9,11-12H2,1H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.2772 kcal/mol

Physical Properties
Molecular Weight: 256.325 g/mol	logS: -2.97243	SlogP: 2.51397	Reactive groups: 0

Topological Properties
Globularity: 0.120803	Sterimol/B1: 2.18621	Sterimol/B2: 3.18566	Sterimol/B3: 3.89284
Sterimol/B4: 8.17022	Sterimol/L: 14.938

Surface and Volume Properties
Accessible surface: 507.386	Positive charged surface: 297.151	Negative charged surface: 210.234	Volume: 266.25
Hydrophobic surface: 386.724	Hydrophilic surface: 120.662

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:

MMs00139586
ASINEX-ZINC00559575