MMsINC Database Search


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MMsINC code: MMs02230284

Type: Ionized
Formula: C₁₉H₂₄NO+

SMILES:

OC1c2c(CCC1[NH+]1CCCCC1)ccc1c2cccc1

InChI:

InChI=1/C19H23NO/c21-19-17(20-12-4-1-5-13-20)11-10-15-9-8-14-6-2-3-7-16(14)18(15)19/h2-3,6-9,17,19,21H,1,4-5,10-13H2/p+1/t17-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0081 kcal/mol

Physical Properties
Molecular Weight: 282.407 g/mol	logS: -4.04707	SlogP: 2.35227	Reactive groups: 0

Topological Properties
Globularity: 0.0575459	Sterimol/B1: 3.1699	Sterimol/B2: 3.22061	Sterimol/B3: 3.63234
Sterimol/B4: 7.1938	Sterimol/L: 14.9003

Surface and Volume Properties
Accessible surface: 520.771	Positive charged surface: 368.079	Negative charged surface: 143.251	Volume: 298.375
Hydrophobic surface: 484.375	Hydrophilic surface: 36.396

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02230283
NCID-ZINC01569697