MMsINC Database Search


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MMsINC code: MMs02651329

Type: Neutral
Formula: C₁₈H₁₉N₂O+

SMILES:

o1c2c([n+](CC)c1\C=C\N(C)c1ccccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9048 kcal/mol

Physical Properties
Molecular Weight: 279.363 g/mol	logS: -4.01142	SlogP: 4.1137	Reactive groups: 0

Topological Properties
Globularity: 0.0184162	Sterimol/B1: 2.04775	Sterimol/B2: 2.55645	Sterimol/B3: 3.42757
Sterimol/B4: 7.87352	Sterimol/L: 16.4971

Surface and Volume Properties
Accessible surface: 540.343	Positive charged surface: 336.582	Negative charged surface: 203.761	Volume: 290.625
Hydrophobic surface: 488.437	Hydrophilic surface: 51.906

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