MMsINC Database Search


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MMsINC code: MMs02170902

Type: Ionized
Formula: C₁₇H₂₃N₄O₂+

SMILES:

o1nc(cc1C)C(=O)NCc1ccc(N2CC[NH+](CC2)C)cc1

InChI:

InChI=1/C17H22N4O2/c1-13-11-16(19-23-13)17(22)18-12-14-3-5-15(6-4-14)21-9-7-20(2)8-10-21/h3-6,11H,7-10,12H2,1-2H3,(H,18,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.312 kcal/mol

Physical Properties
Molecular Weight: 315.397 g/mol	logS: -2.36132	SlogP: 0.51412	Reactive groups: 0

Topological Properties
Globularity: 0.0519187	Sterimol/B1: 2.14783	Sterimol/B2: 3.44546	Sterimol/B3: 3.97347
Sterimol/B4: 6.99525	Sterimol/L: 19.0625

Surface and Volume Properties
Accessible surface: 612.851	Positive charged surface: 434.294	Negative charged surface: 178.558	Volume: 318.625
Hydrophobic surface: 470.27	Hydrophilic surface: 142.581

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02170901
MAYBRIDGE-ZINC04362601