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ASINEX-ZINC03984882

MMsINC code: MMs00295079

Type: Ionized
Formula: C₂₀H₂₈N₃O₅+

SMILES:

O(C)c1cc2c(NC(=O)C(C(=O)NCCC[NH+]3CCCCC3)=C2O)cc1OC

InChI:

InChI=1/C20H27N3O5/c1-27-15-11-13-14(12-16(15)28-2)22-20(26)17(18(13)24)19(25)21-7-6-10-23-8-4-3-5-9-23/h11-12H,3-10H2,1-2H3,(H,21,25)(H2,22,24,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2488 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 390.46 g/mol	logS: -3.00161	SlogP: 0.5001	Reactive groups: 0

Topological Properties
Globularity: 0.0190659	Sterimol/B1: 2.01269	Sterimol/B2: 3.27456	Sterimol/B3: 3.85922
Sterimol/B4: 7.39569	Sterimol/L: 20.9102

Surface and Volume Properties
Accessible surface: 684.389	Positive charged surface: 550.362	Negative charged surface: 134.027	Volume: 375
Hydrophobic surface: 511.087	Hydrophilic surface: 173.302

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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:

MMs00295078
ASINEX-ZINC03984882