MMsINC Database Search


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MMsINC code: MMs03926443

Type: Neutral
Formula: C₂₀H₂₆N₂O₄

SMILES:

O(C(=O)c1c(C)c([nH]c1C(=O)CC)Cc1[nH]c(C=O)c(C)c1CC)CC

InChI:

InChI=1/C20H26N2O4/c1-6-13-11(4)16(10-23)21-15(13)9-14-12(5)18(20(25)26-8-3)19(22-14)17(24)7-2/h10,21-22H,6-9H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2996 kcal/mol

Physical Properties
Molecular Weight: 358.438 g/mol	logS: -2.91165	SlogP: 3.69468	Reactive groups: 1

Topological Properties
Globularity: 0.198389	Sterimol/B1: 3.45343	Sterimol/B2: 4.36392	Sterimol/B3: 5.32267
Sterimol/B4: 7.88768	Sterimol/L: 14.1336

Surface and Volume Properties
Accessible surface: 634.834	Positive charged surface: 418.8	Negative charged surface: 216.034	Volume: 358.375
Hydrophobic surface: 415.032	Hydrophilic surface: 219.802

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.