MMsINC Database Search


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MMsINC code: MMs01676525

Type: Neutral
Formula: C₂₀H₂₈N₂O₃

SMILES:

O(CC)c1ccccc1CN1C(=O)C2(NC1=O)CC(CC(C2)C)(C)C

InChI:

InChI=1/C20H28N2O3/c1-5-25-16-9-7-6-8-15(16)12-22-17(23)20(21-18(22)24)11-14(2)10-19(3,4)13-20/h6-9,14H,5,10-13H2,1-4H3,(H,21,24)/t14-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3099 kcal/mol

Physical Properties
Molecular Weight: 344.455 g/mol	logS: -5.19678	SlogP: 3.9885	Reactive groups: 0

Topological Properties
Globularity: 0.183544	Sterimol/B1: 2.10176	Sterimol/B2: 4.45025	Sterimol/B3: 4.85802
Sterimol/B4: 8.88887	Sterimol/L: 14.2533

Surface and Volume Properties
Accessible surface: 587.078	Positive charged surface: 406.409	Negative charged surface: 180.669	Volume: 345.875
Hydrophobic surface: 457.375	Hydrophilic surface: 129.703

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.