MMsINC Database Search


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MMsINC code: MMs01795941

Type: Ionized
Formula: C₁₉H₂₀NO₂-

SMILES:

O=C([O-])Cc1cc2c3c(n(c2cc1)CCC(C)C)cccc3

InChI:

InChI=1/C19H21NO2/c1-13(2)9-10-20-17-6-4-3-5-15(17)16-11-14(12-19(21)22)7-8-18(16)20/h3-8,11,13H,9-10,12H2,1-2H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6839 kcal/mol

Physical Properties
Molecular Weight: 294.374 g/mol	logS: -5.26621	SlogP: 3.39937	Reactive groups: 0

Topological Properties
Globularity: 0.0721917	Sterimol/B1: 2.46713	Sterimol/B2: 4.46978	Sterimol/B3: 4.62407
Sterimol/B4: 7.50292	Sterimol/L: 14.4198

Surface and Volume Properties
Accessible surface: 549.908	Positive charged surface: 308.247	Negative charged surface: 231.064	Volume: 301.75
Hydrophobic surface: 426.13	Hydrophilic surface: 123.778

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:

MMs01795940
IBS-ZINC02151295