MMsINC Database Search


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MMsINC code: MMs02840186

Type: Ionized
Formula: C₁₇H₂₂N₃O₂+

SMILES:

O(C(=O)N(C)C)c1cccnc1C[NH+](Cc1ccccc1)C

InChI:

InChI=1/C17H21N3O2/c1-19(2)17(21)22-16-10-7-11-18-15(16)13-20(3)12-14-8-5-4-6-9-14/h4-11H,12-13H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.36 kcal/mol

Physical Properties
Molecular Weight: 300.382 g/mol	logS: -1.97601	SlogP: 1.8897	Reactive groups: 0

Topological Properties
Globularity: 0.136912	Sterimol/B1: 2.19035	Sterimol/B2: 2.49194	Sterimol/B3: 4.47904
Sterimol/B4: 9.70693	Sterimol/L: 13.8003

Surface and Volume Properties
Accessible surface: 563.573	Positive charged surface: 417.737	Negative charged surface: 145.837	Volume: 314.25
Hydrophobic surface: 498.026	Hydrophilic surface: 65.547

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02840185
PUBCHEM-ZINC01997627