MMsINC Database Search


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MMsINC code: MMs00984068

Type: Neutral
Formula: C₂₀H₂₆N₂O₃

SMILES:

O(C(=O)c1n(CC)c(C)c(C(=O)Nc2ccc(cc2)CC)c1C)CC

InChI:

InChI=1/C20H26N2O3/c1-6-15-9-11-16(12-10-15)21-19(23)17-13(4)18(20(24)25-8-3)22(7-2)14(17)5/h9-12H,6-8H2,1-5H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9934 kcal/mol

Physical Properties
Molecular Weight: 342.439 g/mol	logS: -4.34417	SlogP: 4.38261	Reactive groups: 0

Topological Properties
Globularity: 0.0382889	Sterimol/B1: 2.85909	Sterimol/B2: 3.94962	Sterimol/B3: 4.13949
Sterimol/B4: 5.33128	Sterimol/L: 20.499

Surface and Volume Properties
Accessible surface: 647.863	Positive charged surface: 424.881	Negative charged surface: 222.982	Volume: 352.5
Hydrophobic surface: 511.899	Hydrophilic surface: 135.964

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

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.