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MMsINC code: MMs01711655

Type: Neutral
Formula: C₁₉H₂₅N₃O₄

SMILES:

O1c2c(ccc(NC(OCC)=O)c2)C(=CC1=O)CN1CCN(CC1)CC

InChI:

InChI=1/C19H25N3O4/c1-3-21-7-9-22(10-8-21)13-14-11-18(23)26-17-12-15(5-6-16(14)17)20-19(24)25-4-2/h5-6,11-12H,3-4,7-10,13H2,1-2H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6412 kcal/mol

Physical Properties
Molecular Weight: 359.426 g/mol	logS: -3.65854	SlogP: 2.1949	Reactive groups: 0

Topological Properties
Globularity: 0.066449	Sterimol/B1: 2.17823	Sterimol/B2: 2.93243	Sterimol/B3: 5.87975
Sterimol/B4: 7.08953	Sterimol/L: 20.1568

Surface and Volume Properties
Accessible surface: 644.046	Positive charged surface: 473.025	Negative charged surface: 171.021	Volume: 347.625
Hydrophobic surface: 464.108	Hydrophilic surface: 179.938

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01711656
ENAMINE-ZINC06887240