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MMsINC code: MMs00311044

Type: Ionized
Formula: C₂₀H₃₂N₄O₄+2

SMILES:

O1CC[NH+](CC1)CCNC(=O)c1cc(ccc1)C(=O)NCC[NH+]1CCOCC1

InChI:

InChI=1/C20H30N4O4/c25-19(21-4-6-23-8-12-27-13-9-23)17-2-1-3-18(16-17)20(26)22-5-7-24-10-14-28-15-11-24/h1-3,16H,4-15H2,(H,21,25)(H,22,26)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.221 kcal/mol

Physical Properties
Molecular Weight: 392.5 g/mol	logS: -2.0071	SlogP: -3.0236	Reactive groups: 0

Topological Properties
Globularity: 0.0239068	Sterimol/B1: 2.57352	Sterimol/B2: 3.51391	Sterimol/B3: 3.52375
Sterimol/B4: 8.8898	Sterimol/L: 22.3734

Surface and Volume Properties
Accessible surface: 716.211	Positive charged surface: 589.46	Negative charged surface: 126.752	Volume: 389.5
Hydrophobic surface: 557.586	Hydrophilic surface: 158.625

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs00311043
ASINEX-ZINC04151051