MMsINC Database Search


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MMsINC code: MMs01440852

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

O(C)c1ccc(cc1)CC(OCC(=O)N(CCC#N)c1ccc(cc1)C)=O

InChI:

InChI=1/C21H22N2O4/c1-16-4-8-18(9-5-16)23(13-3-12-22)20(24)15-27-21(25)14-17-6-10-19(26-2)11-7-17/h4-11H,3,13-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.878 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -4.50211	SlogP: 3.03617	Reactive groups: 1

Topological Properties
Globularity: 0.0477874	Sterimol/B1: 2.54776	Sterimol/B2: 3.70772	Sterimol/B3: 4.09212
Sterimol/B4: 8.52317	Sterimol/L: 21.4436

Surface and Volume Properties
Accessible surface: 682.675	Positive charged surface: 437.716	Negative charged surface: 244.959	Volume: 361.875
Hydrophobic surface: 526.484	Hydrophilic surface: 156.191

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.