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MMsINC code: MMs02249238

Type: Ionized
Formula: C₂₁H₂₄NO+

SMILES:

OC(C[NH+]1CCCCC1)c1cc2c(c3c(cc2)cccc3)cc1

InChI:

InChI=1/C21H23NO/c23-21(15-22-12-4-1-5-13-22)18-10-11-20-17(14-18)9-8-16-6-2-3-7-19(16)20/h2-3,6-11,14,21,23H,1,4-5,12-13,15H2/p+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8427 kcal/mol

Physical Properties
Molecular Weight: 306.429 g/mol	logS: -5.53931	SlogP: 3.1907	Reactive groups: 0

Topological Properties
Globularity: 0.033733	Sterimol/B1: 3.14726	Sterimol/B2: 3.59399	Sterimol/B3: 4.22245
Sterimol/B4: 5.25475	Sterimol/L: 18.677

Surface and Volume Properties
Accessible surface: 576	Positive charged surface: 383.659	Negative charged surface: 170.621	Volume: 326
Hydrophobic surface: 527.048	Hydrophilic surface: 48.952

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:

MMs02249237
NCID-ZINC01594884