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ASINEX-ZINC04132796

MMsINC code: MMs00308719

Type: Ionized
Formula: C₂₃H₂₉N₃O+2

SMILES:

O=C1Nc2cc(ccc2C=C1C[NH2+]C1CC[NH+](CC1)Cc1ccccc1)C

InChI:

InChI=1/C23H27N3O/c1-17-7-8-19-14-20(23(27)25-22(19)13-17)15-24-21-9-11-26(12-10-21)16-18-5-3-2-4-6-18/h2-8,13-14,21,24H,9-12,15-16H2,1H3,(H,25,27)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.57 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 363.505 g/mol	logS: -4.63503	SlogP: 1.40782	Reactive groups: 0

Topological Properties
Globularity: 0.0481797	Sterimol/B1: 3.41768	Sterimol/B2: 3.47705	Sterimol/B3: 4.44523
Sterimol/B4: 5.95004	Sterimol/L: 20.5597

Surface and Volume Properties
Accessible surface: 676.095	Positive charged surface: 473.047	Negative charged surface: 203.048	Volume: 380.75
Hydrophobic surface: 583.313	Hydrophilic surface: 92.782

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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:

MMs00308718
ASINEX-ZINC04132796