MMsINC Database Search


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MMsINC code: MMs00320656

Type: Neutral
Formula: C₁₉H₁₈N₂O₅

SMILES:

o1cccc1CN(CC1=Cc2c(NC1=O)cc1OCOc1c2)C(=O)CC

InChI:

InChI=1/C19H18N2O5/c1-2-18(22)21(10-14-4-3-5-24-14)9-13-6-12-7-16-17(26-11-25-16)8-15(12)20-19(13)23/h3-8H,2,9-11H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3383 kcal/mol

Physical Properties
Molecular Weight: 354.362 g/mol	logS: -3.97506	SlogP: 3.049	Reactive groups: 0

Topological Properties
Globularity: 0.0453905	Sterimol/B1: 2.29724	Sterimol/B2: 3.12938	Sterimol/B3: 3.63591
Sterimol/B4: 9.35176	Sterimol/L: 16.7775

Surface and Volume Properties
Accessible surface: 589.292	Positive charged surface: 369.796	Negative charged surface: 219.496	Volume: 323.625
Hydrophobic surface: 418.807	Hydrophilic surface: 170.485

Pharmacophoric Properties
Hydrogen bond donors: 1	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.