MMsINC Database Search


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MMsINC code: MMs01676510

Type: Neutral
Formula: C₁₇H₂₄N₂O₃

SMILES:

O(C(C)(C)C)C(=O)N1CCCC1C(=O)Nc1ccccc1C

InChI:

InChI=1/C17H24N2O3/c1-12-8-5-6-9-13(12)18-15(20)14-10-7-11-19(14)16(21)22-17(2,3)4/h5-6,8-9,14H,7,10-11H2,1-4H3,(H,18,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5591 kcal/mol

Physical Properties
Molecular Weight: 304.39 g/mol	logS: -3.42485	SlogP: 3.33302	Reactive groups: 0

Topological Properties
Globularity: 0.147454	Sterimol/B1: 2.01049	Sterimol/B2: 4.4278	Sterimol/B3: 6.40701
Sterimol/B4: 6.72227	Sterimol/L: 14.8022

Surface and Volume Properties
Accessible surface: 578.952	Positive charged surface: 400.56	Negative charged surface: 178.393	Volume: 307.25
Hydrophobic surface: 498.734	Hydrophilic surface: 80.218

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.