MMsINC Database Search


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MMsINC code: MMs02304224

Type: Ionized
Formula: C₁₈H₂₄N₃O+

SMILES:

O=C(Nc1cc(ccc1)C)NCC[NH+](Cc1ccccc1)C

InChI:

InChI=1/C18H23N3O/c1-15-7-6-10-17(13-15)20-18(22)19-11-12-21(2)14-16-8-4-3-5-9-16/h3-10,13H,11-12,14H2,1-2H3,(H2,19,20,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8716 kcal/mol

Physical Properties
Molecular Weight: 298.41 g/mol	logS: -3.54351	SlogP: 2.09782	Reactive groups: 0

Topological Properties
Globularity: 0.0370575	Sterimol/B1: 2.26167	Sterimol/B2: 3.36963	Sterimol/B3: 4.03988
Sterimol/B4: 6.37834	Sterimol/L: 19.8187

Surface and Volume Properties
Accessible surface: 618.154	Positive charged surface: 420.407	Negative charged surface: 197.747	Volume: 319
Hydrophobic surface: 516.882	Hydrophilic surface: 101.272

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

MMs02304223
NCID-ZINC01668123