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MMsINC code: MMs01680417

Type: Neutral
Formula: C₁₉H₂₁N₂O₃+

SMILES:

o1cccc1C([NH+](C)C)CNC(=O)c1cc2c(cc1O)cccc2

InChI:

InChI=1/C19H20N2O3/c1-21(2)16(18-8-5-9-24-18)12-20-19(23)15-10-13-6-3-4-7-14(13)11-17(15)22/h3-11,16,22H,12H2,1-2H3,(H,20,23)/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1443 kcal/mol

Physical Properties
Molecular Weight: 325.388 g/mol	logS: -4.43991	SlogP: 1.8495	Reactive groups: 0

Topological Properties
Globularity: 0.0533283	Sterimol/B1: 2.61833	Sterimol/B2: 2.72475	Sterimol/B3: 4.56721
Sterimol/B4: 6.25578	Sterimol/L: 17.6603

Surface and Volume Properties
Accessible surface: 585.412	Positive charged surface: 376.434	Negative charged surface: 197.488	Volume: 322.75
Hydrophobic surface: 488.798	Hydrophilic surface: 96.614

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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

MMs01680418
ENAMINE-ZINC06589359