MMsINC Database Search


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MMsINC code: MMs01893409

Type: Ionized
Formula: C₂₃H₂₆N₃O+

SMILES:

O=C(CN1CC[NH+](CC1)C\C=C\c1ccccc1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C23H25N3O/c27-23(21-17-24-22-11-5-4-10-20(21)22)18-26-15-13-25(14-16-26)12-6-9-19-7-2-1-3-8-19/h1-11,17,24H,12-16,18H2/p+1/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1488 kcal/mol

Physical Properties
Molecular Weight: 360.481 g/mol	logS: -4.17364	SlogP: 2.2645	Reactive groups: 0

Topological Properties
Globularity: 0.0531786	Sterimol/B1: 2.29886	Sterimol/B2: 3.27283	Sterimol/B3: 4.55983
Sterimol/B4: 8.03732	Sterimol/L: 20.3026

Surface and Volume Properties
Accessible surface: 682.665	Positive charged surface: 449.793	Negative charged surface: 226.819	Volume: 377.5
Hydrophobic surface: 578.851	Hydrophilic surface: 103.814

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs01893408
IBS-ZINC04785994