MMsINC Database Search


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MMsINC code: MMs03623794

Type: Neutral
Formula: C₁₇H₂₄N₂O₃

SMILES:

O(C(=O)C(NC(=O)N1CCCCCC1)Cc1ccccc1)C

InChI:

InChI=1/C17H24N2O3/c1-22-16(20)15(13-14-9-5-4-6-10-14)18-17(21)19-11-7-2-3-8-12-19/h4-6,9-10,15H,2-3,7-8,11-13H2,1H3,(H,18,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.041 kcal/mol

Physical Properties
Molecular Weight: 304.39 g/mol	logS: -2.6918	SlogP: 2.35627	Reactive groups: 0

Topological Properties
Globularity: 0.152094	Sterimol/B1: 2.4795	Sterimol/B2: 3.5134	Sterimol/B3: 3.77818
Sterimol/B4: 8.96204	Sterimol/L: 13.6261

Surface and Volume Properties
Accessible surface: 539.706	Positive charged surface: 393.055	Negative charged surface: 146.65	Volume: 306.25
Hydrophobic surface: 483.159	Hydrophilic surface: 56.547

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.