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PUBCHEM-ZINC05649871

MMsINC code: MMs03335988

Type: Ionized
Formula: C₂₃H₂₈N₃O+

SMILES:

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

InChI:

InChI=1/C23H27N3O/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/h1-11,17,23-24,27H,12-16,18H2/p+1/b9-6+/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9253 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 362.497 g/mol	logS: -3.63975	SlogP: 2.2107	Reactive groups: 0

Topological Properties
Globularity: 0.0590298	Sterimol/B1: 3.03437	Sterimol/B2: 3.09752	Sterimol/B3: 5.03241
Sterimol/B4: 6.43979	Sterimol/L: 20.9095

Surface and Volume Properties
Accessible surface: 688.275	Positive charged surface: 461.52	Negative charged surface: 222.507	Volume: 383.125
Hydrophobic surface: 569.722	Hydrophilic surface: 118.553

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

MMs03335987
PUBCHEM-ZINC05649871