MMsINC Database Search


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MMsINC code: MMs00109072

Type: Ionized
Formula: C₁₉H₂₀NO₃+

SMILES:

O1CCOc2c1cc(cc2)C(=O)CC[NH+]1Cc2c(C1)cccc2

InChI:

InChI=1/C19H19NO3/c21-17(14-5-6-18-19(11-14)23-10-9-22-18)7-8-20-12-15-3-1-2-4-16(15)13-20/h1-6,11H,7-10,12-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0578 kcal/mol

Physical Properties
Molecular Weight: 310.373 g/mol	logS: -3.58511	SlogP: 2.1621	Reactive groups: 0

Topological Properties
Globularity: 0.0231252	Sterimol/B1: 2.63988	Sterimol/B2: 3.24774	Sterimol/B3: 3.93109
Sterimol/B4: 4.35759	Sterimol/L: 19.3157

Surface and Volume Properties
Accessible surface: 574.645	Positive charged surface: 401.874	Negative charged surface: 172.771	Volume: 306.125
Hydrophobic surface: 496.921	Hydrophilic surface: 77.724

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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:

MMs00109071
ASINEX-ZINC00286554