MMsINC Database Search


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MMsINC code: MMs00094002

Type: Neutral
Formula: C₁₉H₁₆N₂O₄

SMILES:

OC=1c2c3N(CCCc3ccc2)C(=O)C=1C(=O)Nc1ccccc1O

InChI:

InChI=1/C19H16N2O4/c22-14-9-2-1-8-13(14)20-18(24)15-17(23)12-7-3-5-11-6-4-10-21(16(11)12)19(15)25/h1-3,5,7-9,22-23H,4,6,10H2,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.681 kcal/mol

Physical Properties
Molecular Weight: 336.347 g/mol	logS: -3.81299	SlogP: 2.59277	Reactive groups: 0

Topological Properties
Globularity: 0.0191421	Sterimol/B1: 2.46281	Sterimol/B2: 3.03235	Sterimol/B3: 3.31627
Sterimol/B4: 6.88334	Sterimol/L: 16.509

Surface and Volume Properties
Accessible surface: 547.71	Positive charged surface: 337.277	Negative charged surface: 210.433	Volume: 303.125
Hydrophobic surface: 418.477	Hydrophilic surface: 129.233

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: no related molecules available.