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MMsINC code: MMs00111726

Type: Neutral
Formula: C₁₈H₁₇N₂O₃+

SMILES:

o1c2c([n+](CCC(O)=O)c1\C=C\Nc1ccccc1)cccc2

InChI:

InChI=1/C18H16N2O3/c21-18(22)11-13-20-15-8-4-5-9-16(15)23-17(20)10-12-19-14-6-2-1-3-7-14/h1-10,12H,11,13H2,(H,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.925 kcal/mol

Physical Properties
Molecular Weight: 309.345 g/mol	logS: -3.43102	SlogP: 3.5442	Reactive groups: 0

Topological Properties
Globularity: 0.0216461	Sterimol/B1: 2.85899	Sterimol/B2: 3.00222	Sterimol/B3: 5.33117
Sterimol/B4: 7.28807	Sterimol/L: 16.3312

Surface and Volume Properties
Accessible surface: 577.36	Positive charged surface: 322.118	Negative charged surface: 255.243	Volume: 297.25
Hydrophobic surface: 434.765	Hydrophilic surface: 142.595

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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

MMs00111727
ASINEX-ZINC00294894