MMsINC Database Search


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MMsINC code: MMs00484409

Type: Neutral
Formula: C₂₀H₂₈N₂O₄

SMILES:

O(C(C)(C)C)C(=O)C(N)Cc1c2c(n(c1)C(OC(C)(C)C)=O)cccc2

InChI:

InChI=1/C20H28N2O4/c1-19(2,3)25-17(23)15(21)11-13-12-22(18(24)26-20(4,5)6)16-10-8-7-9-14(13)16/h7-10,12,15H,11,21H2,1-6H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.352 kcal/mol

Physical Properties
Molecular Weight: 360.454 g/mol	logS: -4.13074	SlogP: 3.63597	Reactive groups: 0

Topological Properties
Globularity: 0.0542192	Sterimol/B1: 2.49722	Sterimol/B2: 4.57715	Sterimol/B3: 4.81474
Sterimol/B4: 7.9776	Sterimol/L: 16.8399

Surface and Volume Properties
Accessible surface: 659.854	Positive charged surface: 431.803	Negative charged surface: 223.873	Volume: 363.375
Hydrophobic surface: 465.982	Hydrophilic surface: 193.872

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.