MMsINC Database Search


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MMsINC code: MMs03533250

Type: Neutral
Formula: C₂₀H₂₅N₂O+

SMILES:

OC(C)c1[n+](c2c([nH]1)cccc2)Cc1ccc(cc1)C(CC)C

InChI:

InChI=1/C20H24N2O/c1-4-14(2)17-11-9-16(10-12-17)13-22-19-8-6-5-7-18(19)21-20(22)15(3)23/h5-12,14-15,23H,4,13H2,1-3H3/p+1/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1928 kcal/mol

Physical Properties
Molecular Weight: 309.433 g/mol	logS: -5.39173	SlogP: 4.4324	Reactive groups: 0

Topological Properties
Globularity: 0.129703	Sterimol/B1: 2.21313	Sterimol/B2: 5.44263	Sterimol/B3: 5.64498
Sterimol/B4: 6.17033	Sterimol/L: 14.1628

Surface and Volume Properties
Accessible surface: 578.661	Positive charged surface: 374.843	Negative charged surface: 203.818	Volume: 327.5
Hydrophobic surface: 431.287	Hydrophilic surface: 147.374

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
Chiral centers: 2

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.