MMsINC Database Search


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MMsINC code: MMs00107204

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

O(C)c1ccccc1C1NC(Cc2c1[nH]c1c2cccc1)C(O)=O

InChI:

InChI=1/C19H18N2O3/c1-24-16-9-5-3-7-12(16)17-18-13(10-15(21-17)19(22)23)11-6-2-4-8-14(11)20-18/h2-9,15,17,20-21H,10H2,1H3,(H,22,23)/t15-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4815 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -3.56619	SlogP: 2.96027	Reactive groups: 0

Topological Properties
Globularity: 0.153484	Sterimol/B1: 2.47066	Sterimol/B2: 3.84481	Sterimol/B3: 6.10255
Sterimol/B4: 7.18767	Sterimol/L: 14.5456

Surface and Volume Properties
Accessible surface: 551.463	Positive charged surface: 349.377	Negative charged surface: 197.498	Volume: 303.5
Hydrophobic surface: 419.013	Hydrophilic surface: 132.45

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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: no related molecules available.