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ASINEX-ZINC04908643

MMsINC code: MMs00402595

Type: Ionized
Formula: C₂₂H₃₄N₃O₂+

SMILES:

O=C(NC1CC[NH+](CC1)CC(=O)Nc1cccc(C)c1C)C1CCCCC1

InChI:

InChI=1/C22H33N3O2/c1-16-7-6-10-20(17(16)2)24-21(26)15-25-13-11-19(12-14-25)23-22(27)18-8-4-3-5-9-18/h6-7,10,18-19H,3-5,8-9,11-15H2,1-2H3,(H,23,27)(H,24,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3096 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 372.533 g/mol	logS: -4.67433	SlogP: 1.98574	Reactive groups: 0

Topological Properties
Globularity: 0.0334622	Sterimol/B1: 2.76941	Sterimol/B2: 4.43335	Sterimol/B3: 4.54711
Sterimol/B4: 5.3596	Sterimol/L: 21.8372

Surface and Volume Properties
Accessible surface: 700.033	Positive charged surface: 528.706	Negative charged surface: 171.327	Volume: 393.5
Hydrophobic surface: 617.138	Hydrophilic surface: 82.895

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:

MMs00402594
ASINEX-ZINC04908643