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ASINEX-ZINC04909323

MMsINC code: MMs00402992

Type: Ionized
Formula: C₂₂H₃₄N₃O₃+

SMILES:

O(CC)c1ccccc1C(=O)NC1CC[NH+](CC1)CC(=O)NC1CCCCC1

InChI:

InChI=1/C22H33N3O3/c1-2-28-20-11-7-6-10-19(20)22(27)24-18-12-14-25(15-13-18)16-21(26)23-17-8-4-3-5-9-17/h6-7,10-11,17-18H,2-5,8-9,12-16H2,1H3,(H,23,26)(H,24,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7574 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 388.532 g/mol	logS: -3.97819	SlogP: 1.3113	Reactive groups: 0

Topological Properties
Globularity: 0.0573001	Sterimol/B1: 2.09909	Sterimol/B2: 2.48805	Sterimol/B3: 6.22267
Sterimol/B4: 8.23111	Sterimol/L: 20.7688

Surface and Volume Properties
Accessible surface: 724.959	Positive charged surface: 557.697	Negative charged surface: 167.261	Volume: 402.375
Hydrophobic surface: 604.805	Hydrophilic surface: 120.154

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00402991
ASINEX-ZINC04909323