MMsINC Database Search


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MMsINC code: MMs02520759

Type: Ionized
Formula: C₁₇H₂₂N₃O₂+

SMILES:

O(C)c1ccccc1C(=O)NCC([NH+](C)C)c1cccnc1

InChI:

InChI=1/C17H21N3O2/c1-20(2)15(13-7-6-10-18-11-13)12-19-17(21)14-8-4-5-9-16(14)22-3/h4-11,15H,12H2,1-3H3,(H,19,21)/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8816 kcal/mol

Physical Properties
Molecular Weight: 300.382 g/mol	logS: -1.96465	SlogP: 0.8013	Reactive groups: 0

Topological Properties
Globularity: 0.0828774	Sterimol/B1: 2.41041	Sterimol/B2: 2.66674	Sterimol/B3: 4.94934
Sterimol/B4: 7.45654	Sterimol/L: 16.2246

Surface and Volume Properties
Accessible surface: 557.114	Positive charged surface: 439.417	Negative charged surface: 117.697	Volume: 309.875
Hydrophobic surface: 483.975	Hydrophilic surface: 73.139

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

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:

MMs02520758
NIH-ZINC00245603