MMsINC Database Search


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MMsINC code: MMs03923233

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

Oc1ccccc1\C=N/C(Cc1c2c([nH]c1)cccc2)C(OC)=O

InChI:

InChI=1/C19H18N2O3/c1-24-19(23)17(21-11-13-6-2-5-9-18(13)22)10-14-12-20-16-8-4-3-7-15(14)16/h2-9,11-12,17,20,22H,10H2,1H3/b21-11-/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.119 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -3.65125	SlogP: 3.07667	Reactive groups: 0

Topological Properties
Globularity: 0.328342	Sterimol/B1: 2.2664	Sterimol/B2: 2.89606	Sterimol/B3: 6.13958
Sterimol/B4: 8.70355	Sterimol/L: 12.8338

Surface and Volume Properties
Accessible surface: 550.168	Positive charged surface: 364.482	Negative charged surface: 183.019	Volume: 312.375
Hydrophobic surface: 416.964	Hydrophilic surface: 133.204

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.