MMsINC Database Search


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MMsINC code: MMs03041162

Type: Ionized
Formula: C₁₈H₂₄N₃O₂+

SMILES:

O(C)c1cc(ccc1OC)C[NH+]1CCN(CC1)c1ncccc1

InChI:

InChI=1/C18H23N3O2/c1-22-16-7-6-15(13-17(16)23-2)14-20-9-11-21(12-10-20)18-5-3-4-8-19-18/h3-8,13H,9-12,14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.249 kcal/mol

Physical Properties
Molecular Weight: 314.409 g/mol	logS: -2.25641	SlogP: 1.2703	Reactive groups: 0

Topological Properties
Globularity: 0.0865561	Sterimol/B1: 2.32488	Sterimol/B2: 3.2336	Sterimol/B3: 5.21498
Sterimol/B4: 6.44048	Sterimol/L: 18.3944

Surface and Volume Properties
Accessible surface: 604.903	Positive charged surface: 498.588	Negative charged surface: 106.315	Volume: 323.375
Hydrophobic surface: 545.367	Hydrophilic surface: 59.536

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs03041161
PUBCHEM-ZINC03684324