MMsINC Database Search


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MMsINC code: MMs00700663

Type: Neutral
Formula: C₁₇H₂₂N₂O₄

SMILES:

O(C(=O)c1ccc(NC(=O)C(=O)NC2CCCCC2)cc1)CC

InChI:

InChI=1/C17H22N2O4/c1-2-23-17(22)12-8-10-14(11-9-12)19-16(21)15(20)18-13-6-4-3-5-7-13/h8-11,13H,2-7H2,1H3,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7347 kcal/mol

Physical Properties
Molecular Weight: 318.373 g/mol	logS: -3.93962	SlogP: 2.2507	Reactive groups: 0

Topological Properties
Globularity: 0.0171853	Sterimol/B1: 2.80412	Sterimol/B2: 2.98748	Sterimol/B3: 3.40542
Sterimol/B4: 4.76788	Sterimol/L: 21.2814

Surface and Volume Properties
Accessible surface: 603.754	Positive charged surface: 418.564	Negative charged surface: 185.19	Volume: 308.875
Hydrophobic surface: 452.162	Hydrophilic surface: 151.592

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.