MMsINC Database Search


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MMsINC code: MMs01189729

Type: Neutral
Formula: C₁₉H₂₀N₂O₄

SMILES:

O1CC(CC1)CN(C(=O)c1cc2OCOc2cc1)Cc1ncccc1

InChI:

InChI=1/C19H20N2O4/c22-19(15-4-5-17-18(9-15)25-13-24-17)21(10-14-6-8-23-12-14)11-16-3-1-2-7-20-16/h1-5,7,9,14H,6,8,10-13H2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.029 kcal/mol

Physical Properties
Molecular Weight: 340.379 g/mol	logS: -2.61238	SlogP: 2.7556	Reactive groups: 0

Topological Properties
Globularity: 0.0538522	Sterimol/B1: 2.39219	Sterimol/B2: 2.91263	Sterimol/B3: 3.84876
Sterimol/B4: 10.1265	Sterimol/L: 14.4975

Surface and Volume Properties
Accessible surface: 573.34	Positive charged surface: 402.862	Negative charged surface: 170.477	Volume: 318.75
Hydrophobic surface: 466.604	Hydrophilic surface: 106.736

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.