MMsINC Database Search


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MMsINC code: MMs00303562

Type: Neutral
Formula: C₁₇H₂₂N₂O₄

SMILES:

O(CC)c1cc2C=C(CN(C(=O)C)CCCO)C(=O)Nc2cc1

InChI:

InChI=1/C17H22N2O4/c1-3-23-15-5-6-16-13(10-15)9-14(17(22)18-16)11-19(12(2)21)7-4-8-20/h5-6,9-10,20H,3-4,7-8,11H2,1-2H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1047 kcal/mol

Physical Properties
Molecular Weight: 318.373 g/mol	logS: -2.67554	SlogP: 1.6517	Reactive groups: 0

Topological Properties
Globularity: 0.0424191	Sterimol/B1: 2.87245	Sterimol/B2: 3.79148	Sterimol/B3: 4.10336
Sterimol/B4: 5.58375	Sterimol/L: 19.1349

Surface and Volume Properties
Accessible surface: 588.018	Positive charged surface: 407.356	Negative charged surface: 180.662	Volume: 309.125
Hydrophobic surface: 411.302	Hydrophilic surface: 176.716

Pharmacophoric Properties
Hydrogen bond donors: 2	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.