MMsINC Database Search


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MMsINC code: MMs00586037

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

O(C)c1cc2c(nc(cc2Nc2cc(ccc2)C(OC)=O)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.627 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -4.33924	SlogP: 4.08202	Reactive groups: 0

Topological Properties
Globularity: 0.0611592	Sterimol/B1: 2.17063	Sterimol/B2: 2.23975	Sterimol/B3: 5.15394
Sterimol/B4: 8.57063	Sterimol/L: 17.6327

Surface and Volume Properties
Accessible surface: 581.791	Positive charged surface: 398.539	Negative charged surface: 178.031	Volume: 310.375
Hydrophobic surface: 506.564	Hydrophilic surface: 75.227

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.