MMsINC Database Search


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MMsINC code: MMs00855314

Type: Ionized
Formula: C₁₇H₂₀NO₂-

SMILES:

O=C([O-])CCc1n(C(C)C)c(cc1)-c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1431 kcal/mol

Physical Properties
Molecular Weight: 270.352 g/mol	logS: -3.57179	SlogP: 2.82239	Reactive groups: 0

Topological Properties
Globularity: 0.115981	Sterimol/B1: 3.17949	Sterimol/B2: 4.045	Sterimol/B3: 4.45142
Sterimol/B4: 4.92787	Sterimol/L: 15.8812

Surface and Volume Properties
Accessible surface: 520.979	Positive charged surface: 306.777	Negative charged surface: 214.202	Volume: 284.125
Hydrophobic surface: 392.271	Hydrophilic surface: 128.708

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:

MMs00855313
CHEMDIV-ZINC00559546