MMsINC Database Search


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MMsINC code: MMs03233038

Type: Neutral
Formula: C₂₀H₂₂N₃O+

SMILES:

O(C)c1ccc(cc1)-c1[nH]c2[n+](c1)c1c(n2CCCC)cccc1

InChI:

InChI=1/C20H21N3O/c1-3-4-13-22-18-7-5-6-8-19(18)23-14-17(21-20(22)23)15-9-11-16(24-2)12-10-15/h5-12,14H,3-4,13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0731 kcal/mol

Physical Properties
Molecular Weight: 320.416 g/mol	logS: -5.85085	SlogP: 4.4502	Reactive groups: 0

Topological Properties
Globularity: 0.0289208	Sterimol/B1: 2.09556	Sterimol/B2: 2.43016	Sterimol/B3: 4.17454
Sterimol/B4: 10.4995	Sterimol/L: 16.9819

Surface and Volume Properties
Accessible surface: 613.734	Positive charged surface: 435.096	Negative charged surface: 178.638	Volume: 331.375
Hydrophobic surface: 509.841	Hydrophilic surface: 103.893

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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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Ions/Tautomers related molecules

MMs03233039
PUBCHEM-ZINC05285315