MMsINC Database Search


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MMsINC code: MMs02330344

Type: Tautomer
Formula: C₁₆H₂₃NO₂

SMILES:

O=C(Nc1ccccc1)/C(=C(\O)/CCCC)/CCC

InChI:

InChI=1/C16H23NO2/c1-3-5-12-15(18)14(9-4-2)16(19)17-13-10-7-6-8-11-13/h6-8,10-11,18H,3-5,9,12H2,1-2H3,(H,17,19)/b15-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6181 kcal/mol

Physical Properties
Molecular Weight: 261.365 g/mol	logS: -4.05383	SlogP: 4.4275	Reactive groups: 0

Topological Properties
Globularity: 0.201535	Sterimol/B1: 2.46668	Sterimol/B2: 2.5938	Sterimol/B3: 5.03903
Sterimol/B4: 10.4047	Sterimol/L: 13.0438

Surface and Volume Properties
Accessible surface: 543.781	Positive charged surface: 355.97	Negative charged surface: 187.812	Volume: 279.5
Hydrophobic surface: 440.396	Hydrophilic surface: 103.385

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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:

MMs02330342
NCID-ZINC01700601