MMsINC Database Search


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MMsINC code: MMs01073562

Type: Ionized
Formula: C₁₇H₂₂N₃O+

SMILES:

O=C(Nc1cc(nc2c1cccc2)C)C[NH+]1CCCCC1

InChI:

InChI=1/C17H21N3O/c1-13-11-16(14-7-3-4-8-15(14)18-13)19-17(21)12-20-9-5-2-6-10-20/h3-4,7-8,11H,2,5-6,9-10,12H2,1H3,(H,18,19,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3025 kcal/mol

Physical Properties
Molecular Weight: 284.383 g/mol	logS: -3.11655	SlogP: 1.55052	Reactive groups: 0

Topological Properties
Globularity: 0.0503087	Sterimol/B1: 1.969	Sterimol/B2: 3.34588	Sterimol/B3: 4.12651
Sterimol/B4: 8.91505	Sterimol/L: 16.0625

Surface and Volume Properties
Accessible surface: 553.126	Positive charged surface: 392.244	Negative charged surface: 155.714	Volume: 292.125
Hydrophobic surface: 486.498	Hydrophilic surface: 66.628

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

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Parent related molecule:

MMs01073561
CHEMSTAR-ZINC00190513