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MMsINC code: MMs01904121

Type: Ionized
Formula: C₂₄H₂₈N₃O+

SMILES:

O=C(CN1CC[NH+](CC1)C\C=C\c1ccccc1)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C24H27N3O/c1-19-24(21-11-5-6-12-22(21)25-19)23(28)18-27-16-14-26(15-17-27)13-7-10-20-8-3-2-4-9-20/h2-12,25H,13-18H2,1H3/p+1/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.588 kcal/mol

Physical Properties
Molecular Weight: 374.508 g/mol	logS: -4.48703	SlogP: 2.57292	Reactive groups: 0

Topological Properties
Globularity: 0.0674139	Sterimol/B1: 2.36039	Sterimol/B2: 3.59728	Sterimol/B3: 6.38339
Sterimol/B4: 6.8468	Sterimol/L: 20.885

Surface and Volume Properties
Accessible surface: 691.432	Positive charged surface: 456.887	Negative charged surface: 229.699	Volume: 397
Hydrophobic surface: 605.909	Hydrophilic surface: 85.523

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

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Parent related molecule:

MMs01904120
IBS-ZINC04871495