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MMsINC code: MMs03446685

Type: Neutral
Formula: C₁₉H₂₀N₂O₃

SMILES:

Oc1ccc(\N=C\c2ccc(N3CCCC3)cc2C)cc1C(O)=O

InChI:

InChI=1/C19H20N2O3/c1-13-10-16(21-8-2-3-9-21)6-4-14(13)12-20-15-5-7-18(22)17(11-15)19(23)24/h4-7,10-12,22H,2-3,8-9H2,1H3,(H,23,24)/b20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.014 kcal/mol

Physical Properties
Molecular Weight: 324.38 g/mol	logS: -3.87078	SlogP: 3.74962	Reactive groups: 0

Topological Properties
Globularity: 0.0268781	Sterimol/B1: 2.76301	Sterimol/B2: 2.85784	Sterimol/B3: 3.51045
Sterimol/B4: 5.96468	Sterimol/L: 18.0999

Surface and Volume Properties
Accessible surface: 582.463	Positive charged surface: 393.148	Negative charged surface: 189.315	Volume: 314.375
Hydrophobic surface: 419.242	Hydrophilic surface: 163.221

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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

MMs03446686
PUBCHEM-ZINC05926065