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ASINEX-ZINC04909185

MMsINC code: MMs00402923

Type: Ionized
Formula: C₂₅H₂₈N₃O₂+

SMILES:

O=C(NC1CC[NH+](CC1)CC(=O)Nc1c2c(ccc1)cccc2)Cc1ccccc1

InChI:

InChI=1/C25H27N3O2/c29-24(17-19-7-2-1-3-8-19)26-21-13-15-28(16-14-21)18-25(30)27-23-12-6-10-20-9-4-5-11-22(20)23/h1-12,21H,13-18H2,(H,26,29)(H,27,30)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8441 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 402.518 g/mol	logS: -5.89267	SlogP: 2.18447	Reactive groups: 0

Topological Properties
Globularity: 0.0501561	Sterimol/B1: 2.54383	Sterimol/B2: 3.65441	Sterimol/B3: 3.89956
Sterimol/B4: 8.17498	Sterimol/L: 20.5211

Surface and Volume Properties
Accessible surface: 730.288	Positive charged surface: 464.957	Negative charged surface: 255.041	Volume: 410.125
Hydrophobic surface: 640.911	Hydrophilic surface: 89.377

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00402922
ASINEX-ZINC04909185