MMsINC Database Search


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MMsINC code: MMs03021183

Type: Ionized
Formula: C₂₀H₂₄N₃O+

SMILES:

o1c(c(nc1CNCC[NH+](C)C)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C20H23N3O/c1-23(2)14-13-21-15-18-22-19(16-9-5-3-6-10-16)20(24-18)17-11-7-4-8-12-17/h3-12,21H,13-15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2253 kcal/mol

Physical Properties
Molecular Weight: 322.432 g/mol	logS: -4.43559	SlogP: 2.5091	Reactive groups: 0

Topological Properties
Globularity: 0.0568963	Sterimol/B1: 2.86409	Sterimol/B2: 4.6648	Sterimol/B3: 5.92442
Sterimol/B4: 6.5906	Sterimol/L: 17.4546

Surface and Volume Properties
Accessible surface: 648.218	Positive charged surface: 474.675	Negative charged surface: 173.543	Volume: 342.75
Hydrophobic surface: 541.635	Hydrophilic surface: 106.583

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

search links for this molecule:

Parent related molecule:

MMs03021182
PUBCHEM-ZINC03609119