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MMsINC code: MMs01736683

Type: Ionized
Formula: C₂₂H₂₄N₃O+

SMILES:

O=C(N1CCc2[nH]c3c(c2C1)cccc3)C[NH+]1CCc2c(C1)cccc2

InChI:

InChI=1/C22H23N3O/c26-22(15-24-11-9-16-5-1-2-6-17(16)13-24)25-12-10-21-19(14-25)18-7-3-4-8-20(18)23-21/h1-8,23H,9-15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9969 kcal/mol

Physical Properties
Molecular Weight: 346.454 g/mol	logS: -3.87698	SlogP: 2.22654	Reactive groups: 0

Topological Properties
Globularity: 0.0784356	Sterimol/B1: 3.09786	Sterimol/B2: 3.50433	Sterimol/B3: 4.25111
Sterimol/B4: 7.22913	Sterimol/L: 17.5867

Surface and Volume Properties
Accessible surface: 629.281	Positive charged surface: 423.863	Negative charged surface: 199.478	Volume: 354.875
Hydrophobic surface: 551.768	Hydrophilic surface: 77.513

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01736682
IBS-ZINC00484956