MMsINC Database Search


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MMsINC code: MMs02249258

Type: Ionized
Formula: C₂₆H₂₄NO+

SMILES:

O=C(CC[NH+]1CCc2c(C1)cccc2)c1cc2c3c(ccc2cc1)cccc3

InChI:

InChI=1/C26H23NO/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/h1-12,17H,13-16,18H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.601 kcal/mol

Physical Properties
Molecular Weight: 366.484 g/mol	logS: -7.15274	SlogP: 4.47337	Reactive groups: 0

Topological Properties
Globularity: 0.0199323	Sterimol/B1: 2.80329	Sterimol/B2: 3.39518	Sterimol/B3: 3.8945
Sterimol/B4: 6.19948	Sterimol/L: 21.1977

Surface and Volume Properties
Accessible surface: 656.766	Positive charged surface: 386.31	Negative charged surface: 249.58	Volume: 380.625
Hydrophobic surface: 606.91	Hydrophilic surface: 49.856

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

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:

MMs02249257
NCID-ZINC01594898