MMsINC Database Search


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MMsINC code: MMs00402414

Type: Ionized
Formula: C₁₇H₂₃N₄O₃+

SMILES:

O(C)c1cc2ncc(NC(=O)N3CC[NH+](CC3)CC)c(O)c2cc1

InChI:

InChI=1/C17H22N4O3/c1-3-20-6-8-21(9-7-20)17(23)19-15-11-18-14-10-12(24-2)4-5-13(14)16(15)22/h4-5,10-11H,3,6-9H2,1-2H3,(H,18,22)(H,19,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0605 kcal/mol

Physical Properties
Molecular Weight: 331.396 g/mol	logS: -1.94872	SlogP: 0.7013	Reactive groups: 0

Topological Properties
Globularity: 0.0526455	Sterimol/B1: 2.32363	Sterimol/B2: 2.64585	Sterimol/B3: 4.6733
Sterimol/B4: 6.14885	Sterimol/L: 19.4268

Surface and Volume Properties
Accessible surface: 595.098	Positive charged surface: 465.569	Negative charged surface: 123.548	Volume: 320.75
Hydrophobic surface: 449.258	Hydrophilic surface: 145.84

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

search links for this molecule:

Parent related molecule:

MMs00402413
ASINEX-ZINC04908211