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IBS-ZINC05451088

MMsINC code: MMs01947836

Type: Ionized
Formula: C₁₈H₂₅N₄O₃+

SMILES:

O=C1N=C(NC(C1C(OCC)=O)c1ccccc1)N1CC[NH+](CC1)C

InChI:

InChI=1/C18H24N4O3/c1-3-25-17(24)14-15(13-7-5-4-6-8-13)19-18(20-16(14)23)22-11-9-21(2)10-12-22/h4-8,14-15H,3,9-12H2,1-2H3,(H,19,20,23)/p+1/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.572 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 345.423 g/mol	logS: -2.41136	SlogP: -0.6814	Reactive groups: 0

Topological Properties
Globularity: 0.135947	Sterimol/B1: 2.32272	Sterimol/B2: 3.6586	Sterimol/B3: 4.2196
Sterimol/B4: 10.0056	Sterimol/L: 15.6621

Surface and Volume Properties
Accessible surface: 617.601	Positive charged surface: 455.932	Negative charged surface: 161.669	Volume: 341
Hydrophobic surface: 454.917	Hydrophilic surface: 162.684

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs01947835
IBS-ZINC05451088