MMsINC Database Search


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MMsINC code: MMs01026826

Type: Neutral
Formula: C₁₇H₂₂N₂O₄

SMILES:

O1CCCC1CNC(=O)CCC(=O)N1CCOc2c1cccc2

InChI:

InChI=1/C17H22N2O4/c20-16(18-12-13-4-3-10-22-13)7-8-17(21)19-9-11-23-15-6-2-1-5-14(15)19/h1-2,5-6,13H,3-4,7-12H2,(H,18,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9234 kcal/mol

Physical Properties
Molecular Weight: 318.373 g/mol	logS: -2.31163	SlogP: 1.4874	Reactive groups: 0

Topological Properties
Globularity: 0.0169672	Sterimol/B1: 2.56174	Sterimol/B2: 2.85535	Sterimol/B3: 3.10806
Sterimol/B4: 7.40958	Sterimol/L: 19.2401

Surface and Volume Properties
Accessible surface: 590.696	Positive charged surface: 443.881	Negative charged surface: 146.815	Volume: 305.625
Hydrophobic surface: 499.92	Hydrophilic surface: 90.776

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.