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ASINEX-ZINC04983984

MMsINC code: MMs00422027

Type: Ionized
Formula: C₂₀H₂₅N₄O₃+

SMILES:

O1CC[NH+](CC1)CCNC(=O)/C(/NC(=O)c1ccccc1)=C\c1[nH]ccc1

InChI:

InChI=1/C20H24N4O3/c25-19(16-5-2-1-3-6-16)23-18(15-17-7-4-8-21-17)20(26)22-9-10-24-11-13-27-14-12-24/h1-8,15,21H,9-14H2,(H,22,26)(H,23,25)/p+1/b18-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2783 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 369.445 g/mol	logS: -2.80397	SlogP: -0.1831	Reactive groups: 0

Topological Properties
Globularity: 0.0744203	Sterimol/B1: 3.16226	Sterimol/B2: 3.55311	Sterimol/B3: 4.07109
Sterimol/B4: 9.07527	Sterimol/L: 16.5948

Surface and Volume Properties
Accessible surface: 644.947	Positive charged surface: 458.81	Negative charged surface: 186.137	Volume: 363.375
Hydrophobic surface: 522.2	Hydrophilic surface: 122.747

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs00422026
ASINEX-ZINC04983984