MMsINC Database Search


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MMsINC code: MMs01404655

Type: Neutral
Formula: C₁₇H₂₂N₂O₄

SMILES:

O(C(=O)CCCc1c2c([nH]c1)cccc2)CC(=O)NCCOC

InChI:

InChI=1/C17H22N2O4/c1-22-10-9-18-16(20)12-23-17(21)8-4-5-13-11-19-15-7-3-2-6-14(13)15/h2-3,6-7,11,19H,4-5,8-10,12H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.638 kcal/mol

Physical Properties
Molecular Weight: 318.373 g/mol	logS: -2.51688	SlogP: 1.79637	Reactive groups: 1

Topological Properties
Globularity: 0.042007	Sterimol/B1: 2.41166	Sterimol/B2: 4.35073	Sterimol/B3: 4.74849
Sterimol/B4: 5.37611	Sterimol/L: 20.8627

Surface and Volume Properties
Accessible surface: 637.342	Positive charged surface: 458.71	Negative charged surface: 174.587	Volume: 313.5
Hydrophobic surface: 490.248	Hydrophilic surface: 147.094

Pharmacophoric Properties
Hydrogen bond donors: 2	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.