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MMsINC code: MMs02404763

Type: Ionized
Formula: C₂₀H₂₆NO+

SMILES:

OC(C([NH+]1CCCCC1C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H25NO/c1-16-10-8-9-15-21(16)19(17-11-4-2-5-12-17)20(22)18-13-6-3-7-14-18/h2-7,11-14,16,19-20,22H,8-10,15H2,1H3/p+1/t16-,19-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.387 kcal/mol

Physical Properties
Molecular Weight: 296.434 g/mol	logS: -3.87866	SlogP: 3.1096	Reactive groups: 0

Topological Properties
Globularity: 0.340629	Sterimol/B1: 2.15431	Sterimol/B2: 4.43934	Sterimol/B3: 6.32955
Sterimol/B4: 6.70823	Sterimol/L: 14.4907

Surface and Volume Properties
Accessible surface: 535.178	Positive charged surface: 356.336	Negative charged surface: 178.842	Volume: 325.25
Hydrophobic surface: 479.849	Hydrophilic surface: 55.329

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

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:

MMs02404762
NCID-ZINC04777541