MMsINC Database Search


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MMsINC code: MMs03552449

Type: Neutral
Formula: C₂₀H₂₅N₂O₂+

SMILES:

O(CCCC[n+]1c2c([nH]c1COC)cccc2)c1cc(ccc1)C

InChI:

InChI=1/C20H24N2O2/c1-16-8-7-9-17(14-16)24-13-6-5-12-22-19-11-4-3-10-18(19)21-20(22)15-23-2/h3-4,7-11,14H,5-6,12-13,15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3201 kcal/mol

Physical Properties
Molecular Weight: 325.432 g/mol	logS: -4.3444	SlogP: 4.30222	Reactive groups: 0

Topological Properties
Globularity: 0.0592162	Sterimol/B1: 2.82078	Sterimol/B2: 5.25586	Sterimol/B3: 6.20099
Sterimol/B4: 6.51302	Sterimol/L: 18.3208

Surface and Volume Properties
Accessible surface: 650.586	Positive charged surface: 463.466	Negative charged surface: 187.12	Volume: 339.25
Hydrophobic surface: 581.688	Hydrophilic surface: 68.898

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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: no related molecules available.