MMsINC Database Search


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MMsINC code: MMs03945927

Type: Neutral
Formula: C₁₉H₁₇N₂O+

SMILES:

o1cccc1-c1[n+](c2c([nH]1)cccc2)CCc1ccccc1

InChI:

InChI=1/C19H16N2O/c1-2-7-15(8-3-1)12-13-21-17-10-5-4-9-16(17)20-19(21)18-11-6-14-22-18/h1-11,14H,12-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4516 kcal/mol

Physical Properties
Molecular Weight: 289.358 g/mol	logS: -5.75668	SlogP: 4.22447	Reactive groups: 0

Topological Properties
Globularity: 0.0387787	Sterimol/B1: 2.83704	Sterimol/B2: 2.87209	Sterimol/B3: 4.10018
Sterimol/B4: 8.41963	Sterimol/L: 14.5691

Surface and Volume Properties
Accessible surface: 532.373	Positive charged surface: 302.208	Negative charged surface: 230.165	Volume: 293.625
Hydrophobic surface: 479.674	Hydrophilic surface: 52.699

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