MMsINC Database Search


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MMsINC code: MMs00897817

Type: Neutral
Formula: C₂₀H₂₈N₂O₄

SMILES:

O(CC)c1ccc(cc1OC)CNC(=O)C1CC(=O)N(C1)C1CCCC1

InChI:

InChI=1/C20H28N2O4/c1-3-26-17-9-8-14(10-18(17)25-2)12-21-20(24)15-11-19(23)22(13-15)16-6-4-5-7-16/h8-10,15-16H,3-7,11-13H2,1-2H3,(H,21,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.236 kcal/mol

Physical Properties
Molecular Weight: 360.454 g/mol	logS: -2.76872	SlogP: 2.7676	Reactive groups: 0

Topological Properties
Globularity: 0.0513996	Sterimol/B1: 3.10646	Sterimol/B2: 3.91011	Sterimol/B3: 4.06883
Sterimol/B4: 7.37406	Sterimol/L: 19.578

Surface and Volume Properties
Accessible surface: 665.911	Positive charged surface: 496.217	Negative charged surface: 169.694	Volume: 358.625
Hydrophobic surface: 550.508	Hydrophilic surface: 115.403

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.