MMsINC Database Search


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MMsINC code: MMs03460566

Type: Ionized
Formula: C₂₀H₂₂N₃O+

SMILES:

O=C(NCC[NH+](C)C)c1cc(cc2c1nccc2)-c1ccccc1

InChI:

InChI=1/C20H21N3O/c1-23(2)12-11-22-20(24)18-14-17(15-7-4-3-5-8-15)13-16-9-6-10-21-19(16)18/h3-10,13-14H,11-12H2,1-2H3,(H,22,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4884 kcal/mol

Physical Properties
Molecular Weight: 320.416 g/mol	logS: -4.41943	SlogP: 1.7761	Reactive groups: 0

Topological Properties
Globularity: 0.0538773	Sterimol/B1: 2.20305	Sterimol/B2: 3.9347	Sterimol/B3: 4.82944
Sterimol/B4: 8.31693	Sterimol/L: 16.9786

Surface and Volume Properties
Accessible surface: 609.882	Positive charged surface: 436.384	Negative charged surface: 163.147	Volume: 332.625
Hydrophobic surface: 508.928	Hydrophilic surface: 100.954

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:

MMs03460565
PUBCHEM-ZINC05957817