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MMsINC code: MMs01162432

Type: Ionized
Formula: C₂₃H₂₈N₃O₃+

SMILES:

O1CC(=O)N(c2c1cccc2)CCCC(=O)N1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C23H27N3O3/c27-22(25-15-13-24(14-16-25)17-19-7-2-1-3-8-19)11-6-12-26-20-9-4-5-10-21(20)29-18-23(26)28/h1-5,7-10H,6,11-18H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5313 kcal/mol

Physical Properties
Molecular Weight: 394.495 g/mol	logS: -3.62071	SlogP: 1.3859	Reactive groups: 0

Topological Properties
Globularity: 0.0642069	Sterimol/B1: 2.35231	Sterimol/B2: 4.50386	Sterimol/B3: 5.01978
Sterimol/B4: 6.41073	Sterimol/L: 20.494

Surface and Volume Properties
Accessible surface: 701.006	Positive charged surface: 487.42	Negative charged surface: 213.586	Volume: 397.875
Hydrophobic surface: 600.682	Hydrophilic surface: 100.324

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs01162431
COMGENEX-ZINC04797279