MMsINC Database Search


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MMsINC code: MMs00405126

Type: Neutral
Formula: C₁₉H₂₅N₂O+

SMILES:

O(C)c1cc(N(CC)CC)ccc1\C=C\c1cc[n+](cc1)C

InChI:

InChI=1/C19H25N2O/c1-5-21(6-2)18-10-9-17(19(15-18)22-4)8-7-16-11-13-20(3)14-12-16/h7-15H,5-6H2,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.956 kcal/mol

Physical Properties
Molecular Weight: 297.422 g/mol	logS: -3.1893	SlogP: 3.8955	Reactive groups: 0

Topological Properties
Globularity: 0.0253537	Sterimol/B1: 2.09198	Sterimol/B2: 2.4865	Sterimol/B3: 4.47428
Sterimol/B4: 8.43667	Sterimol/L: 17.387

Surface and Volume Properties
Accessible surface: 593.278	Positive charged surface: 459.267	Negative charged surface: 134.012	Volume: 324.5
Hydrophobic surface: 474.686	Hydrophilic surface: 118.592

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

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Ions/Tautomers related molecules: no related molecules available.