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MMsINC code: MMs02249173

Type: Ionized
Formula: C₂₆H₂₆NO+

SMILES:

OC(CC[NH+]1CCc2c(C1)cccc2)c1cc2c3c(ccc2cc1)cccc3

InChI:

InChI=1/C26H25NO/c28-26(14-16-27-15-13-19-5-1-2-7-23(19)18-27)22-12-11-21-10-9-20-6-3-4-8-24(20)25(21)17-22/h1-12,17,26,28H,13-16,18H2/p+1/t26-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3005 kcal/mol

Physical Properties
Molecular Weight: 368.5 g/mol	logS: -6.9387	SlogP: 4.41957	Reactive groups: 0

Topological Properties
Globularity: 0.0786171	Sterimol/B1: 2.38132	Sterimol/B2: 3.33693	Sterimol/B3: 6.50707
Sterimol/B4: 6.62476	Sterimol/L: 19.4432

Surface and Volume Properties
Accessible surface: 666.686	Positive charged surface: 414.454	Negative charged surface: 233.387	Volume: 387.5
Hydrophobic surface: 609.858	Hydrophilic surface: 56.828

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

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Parent related molecule:

MMs02249172
NCID-ZINC01594836