MMsINC Database Search


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MMsINC code: MMs01641698

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

O1CCN(CC1)C(=O)COc1cc2c(nc3c(cccc3)c2O)cc1

InChI:

InChI=1/C19H18N2O4/c22-18(21-7-9-24-10-8-21)12-25-13-5-6-17-15(11-13)19(23)14-3-1-2-4-16(14)20-17/h1-6,11H,7-10,12H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.082 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -3.86659	SlogP: 2.3312	Reactive groups: 0

Topological Properties
Globularity: 0.014078	Sterimol/B1: 2.99119	Sterimol/B2: 3.05195	Sterimol/B3: 3.88084
Sterimol/B4: 4.75593	Sterimol/L: 19.0689

Surface and Volume Properties
Accessible surface: 583.07	Positive charged surface: 381.958	Negative charged surface: 190.041	Volume: 316.25
Hydrophobic surface: 461.869	Hydrophilic surface: 121.201

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.