MMsINC Database Search


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MMsINC code: MMs01545909

Type: Neutral
Formula: C₂₁H₂₆N₂O₅

SMILES:

O(CC#N)c1ccc(cc1OC)\C=C\C(OCC(=O)NC1CCCCCC1)=O

InChI:

InChI=1/C21H26N2O5/c1-26-19-14-16(8-10-18(19)27-13-12-22)9-11-21(25)28-15-20(24)23-17-6-4-2-3-5-7-17/h8-11,14,17H,2-7,13,15H2,1H3,(H,23,24)/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.125 kcal/mol

Physical Properties
Molecular Weight: 386.448 g/mol	logS: -4.90949	SlogP: 2.99298	Reactive groups: 0

Topological Properties
Globularity: 0.0170032	Sterimol/B1: 1.969	Sterimol/B2: 3.40355	Sterimol/B3: 3.75221
Sterimol/B4: 8.55072	Sterimol/L: 22.7442

Surface and Volume Properties
Accessible surface: 717.331	Positive charged surface: 489.282	Negative charged surface: 228.048	Volume: 376.125
Hydrophobic surface: 517.394	Hydrophilic surface: 199.937

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.