MMsINC Database Search


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MMsINC code: MMs00116552

Type: Neutral
Formula: C₁₈H₂₆N₂O₃

SMILES:

O(C(C)(C)C)C(=O)N1CCCC1C(=O)Nc1cc(ccc1C)C

InChI:

InChI=1/C18H26N2O3/c1-12-8-9-13(2)14(11-12)19-16(21)15-7-6-10-20(15)17(22)23-18(3,4)5/h8-9,11,15H,6-7,10H2,1-5H3,(H,19,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6777 kcal/mol

Physical Properties
Molecular Weight: 318.417 g/mol	logS: -3.89877	SlogP: 3.64144	Reactive groups: 0

Topological Properties
Globularity: 0.0841945	Sterimol/B1: 2.24659	Sterimol/B2: 2.74224	Sterimol/B3: 4.63926
Sterimol/B4: 9.54699	Sterimol/L: 15.2557

Surface and Volume Properties
Accessible surface: 592.354	Positive charged surface: 411.638	Negative charged surface: 180.716	Volume: 324.875
Hydrophobic surface: 511.54	Hydrophilic surface: 80.814

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.