MMsINC Database Search


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MMsINC code: MMs02005213

Type: Neutral
Formula: C₁₈H₁₉N₂O+

SMILES:

O=C(C[n+]1c2c(n(C)c1C)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C18H19N2O/c1-13-8-10-15(11-9-13)18(21)12-20-14(2)19(3)16-6-4-5-7-17(16)20/h4-11H,12H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6954 kcal/mol

Physical Properties
Molecular Weight: 279.363 g/mol	logS: -4.13367	SlogP: 3.59114	Reactive groups: 0

Topological Properties
Globularity: 0.0668818	Sterimol/B1: 3.49438	Sterimol/B2: 3.91822	Sterimol/B3: 5.03743
Sterimol/B4: 5.44757	Sterimol/L: 15.542

Surface and Volume Properties
Accessible surface: 539.543	Positive charged surface: 342.093	Negative charged surface: 197.45	Volume: 291.5
Hydrophobic surface: 473.401	Hydrophilic surface: 66.142

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