MMsINC Database Search


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MMsINC code: MMs01548140

Type: Neutral
Formula: C₂₀H₂₆N₂O₃

SMILES:

O(C(=O)c1n(ccc1)C)CC(=O)NC(C)c1ccc(cc1)CC(C)C

InChI:

InChI=1/C20H26N2O3/c1-14(2)12-16-7-9-17(10-8-16)15(3)21-19(23)13-25-20(24)18-6-5-11-22(18)4/h5-11,14-15H,12-13H2,1-4H3,(H,21,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2515 kcal/mol

Physical Properties
Molecular Weight: 342.439 g/mol	logS: -4.54402	SlogP: 3.71247	Reactive groups: 0

Topological Properties
Globularity: 0.0347324	Sterimol/B1: 2.7571	Sterimol/B2: 3.66617	Sterimol/B3: 4.85773
Sterimol/B4: 4.86813	Sterimol/L: 21.5727

Surface and Volume Properties
Accessible surface: 658.963	Positive charged surface: 432.394	Negative charged surface: 226.569	Volume: 352.625
Hydrophobic surface: 499.991	Hydrophilic surface: 158.972

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.