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MMsINC code: MMs00859932

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

O(CC)c1cc2c(nc(cc2Nc2ccc(cc2)C(O)=O)C)cc1

InChI:

InChI=1/C19H18N2O3/c1-3-24-15-8-9-17-16(11-15)18(10-12(2)20-17)21-14-6-4-13(5-7-14)19(22)23/h4-11H,3H2,1-2H3,(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.334 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -4.25412	SlogP: 4.38372	Reactive groups: 0

Topological Properties
Globularity: 0.0271886	Sterimol/B1: 2.10242	Sterimol/B2: 2.7597	Sterimol/B3: 3.30316
Sterimol/B4: 8.58928	Sterimol/L: 18.3422

Surface and Volume Properties
Accessible surface: 589.028	Positive charged surface: 364.385	Negative charged surface: 219.511	Volume: 307.625
Hydrophobic surface: 433.398	Hydrophilic surface: 155.63

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

MMs00859933
CHEMDIV-ZINC00949045