MMsINC Database Search


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MMsINC code: MMs00539796

Type: Neutral
Formula: C₁₆H₂₄N₂O₄

SMILES:

O(CCCCC)c1ccc(NC(=O)C(=O)NCCCO)cc1

InChI:

InChI=1/C16H24N2O4/c1-2-3-4-12-22-14-8-6-13(7-9-14)18-16(21)15(20)17-10-5-11-19/h6-9,19H,2-5,10-12H2,1H3,(H,17,20)(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4108 kcal/mol

Physical Properties
Molecular Weight: 308.378 g/mol	logS: -3.36857	SlogP: 1.6927	Reactive groups: 0

Topological Properties
Globularity: 0.0120708	Sterimol/B1: 2.47632	Sterimol/B2: 3.40654	Sterimol/B3: 3.45501
Sterimol/B4: 4.28503	Sterimol/L: 23.9713

Surface and Volume Properties
Accessible surface: 634.998	Positive charged surface: 462.41	Negative charged surface: 172.588	Volume: 309.5
Hydrophobic surface: 451.816	Hydrophilic surface: 183.182

Pharmacophoric Properties
Hydrogen bond donors: 3	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.