MMsINC Database Search


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MMsINC code: MMs00855316

Type: Ionized
Formula: C₁₇H₂₀NO₂-

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4308 kcal/mol

Physical Properties
Molecular Weight: 270.352 g/mol	logS: -3.44635	SlogP: 2.82239	Reactive groups: 0

Topological Properties
Globularity: 0.0907209	Sterimol/B1: 2.19998	Sterimol/B2: 3.17405	Sterimol/B3: 3.85276
Sterimol/B4: 8.19938	Sterimol/L: 15.933

Surface and Volume Properties
Accessible surface: 536.915	Positive charged surface: 326.442	Negative charged surface: 210.473	Volume: 286
Hydrophobic surface: 414.988	Hydrophilic surface: 121.927

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:

MMs00855315
CHEMDIV-ZINC00559553