MMsINC Database Search


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MMsINC code: MMs02194313

Type: Neutral
Formula: C₁₉H₁₇N₂O₂+

SMILES:

o1c2c([n+](C)c1\C=C\C=C\1/Oc3c(N/1C)cccc3)cccc2

InChI:

InChI=1/C19H17N2O2/c1-20-14-8-3-5-10-16(14)22-18(20)12-7-13-19-21(2)15-9-4-6-11-17(15)23-19/h3-13H,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3225 kcal/mol

Physical Properties
Molecular Weight: 305.357 g/mol	logS: -5.06422	SlogP: 3.9999	Reactive groups: 0

Topological Properties
Globularity: 0.00376237	Sterimol/B1: 2.09292	Sterimol/B2: 2.3873	Sterimol/B3: 2.51291
Sterimol/B4: 7.30179	Sterimol/L: 18.3604

Surface and Volume Properties
Accessible surface: 577.996	Positive charged surface: 382.995	Negative charged surface: 195.001	Volume: 304.875
Hydrophobic surface: 532.773	Hydrophilic surface: 45.223

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.