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ASINEX-ZINC04875302

MMsINC code: MMs00392167

Type: Ionized
Formula: C₁₉H₂₉N₆O+

SMILES:

O=C(N)C1CC[NH+](CC1)C(CCC)c1nnnn1CCc1ccccc1

InChI:

InChI=1/C19H28N6O/c1-2-6-17(24-12-10-16(11-13-24)18(20)26)19-21-22-23-25(19)14-9-15-7-4-3-5-8-15/h3-5,7-8,16-17H,2,6,9-14H2,1H3,(H2,20,26)/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.8321 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 357.482 g/mol	logS: -2.36934	SlogP: 0.89907	Reactive groups: 0

Topological Properties
Globularity: 0.145582	Sterimol/B1: 2.05857	Sterimol/B2: 4.15208	Sterimol/B3: 5.97479
Sterimol/B4: 8.71915	Sterimol/L: 17.0664

Surface and Volume Properties
Accessible surface: 639.483	Positive charged surface: 404.89	Negative charged surface: 200.675	Volume: 366.375
Hydrophobic surface: 472.478	Hydrophilic surface: 167.005

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs00392166
ASINEX-ZINC04875302