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MMsINC code: MMs03406964

Type: Ionized
Formula: C₁₉H₂₂NO+

SMILES:

Oc1c-2c(CC3[NH+](CCc4c3c-2ccc4)CCC)ccc1

InChI:

InChI=1/C19H21NO/c1-2-10-20-11-9-13-5-3-7-15-18(13)16(20)12-14-6-4-8-17(21)19(14)15/h3-8,16,21H,2,9-12H2,1H3/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7237 kcal/mol

Physical Properties
Molecular Weight: 280.391 g/mol	logS: -4.19309	SlogP: 2.60284	Reactive groups: 0

Topological Properties
Globularity: 0.0542671	Sterimol/B1: 3.12233	Sterimol/B2: 3.31217	Sterimol/B3: 4.01223
Sterimol/B4: 7.83038	Sterimol/L: 14.2392

Surface and Volume Properties
Accessible surface: 516.845	Positive charged surface: 351.692	Negative charged surface: 156.393	Volume: 294.5
Hydrophobic surface: 444.438	Hydrophilic surface: 72.407

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

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:

MMs03406963
PUBCHEM-ZINC05833984