MMsINC Database Search


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MMsINC code: MMs01417241

Type: Neutral
Formula: C₂₁H₂₄N₂O₄

SMILES:

O(C(=O)c1ccc(N(CC)CC)cc1)CC(=O)Nc1ccccc1C(=O)C

InChI:

InChI=1/C21H24N2O4/c1-4-23(5-2)17-12-10-16(11-13-17)21(26)27-14-20(25)22-19-9-7-6-8-18(19)15(3)24/h6-13H,4-5,14H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.572 kcal/mol

Physical Properties
Molecular Weight: 368.433 g/mol	logS: -4.65714	SlogP: 3.5309	Reactive groups: 0

Topological Properties
Globularity: 0.0222534	Sterimol/B1: 2.74719	Sterimol/B2: 2.77507	Sterimol/B3: 4.11526
Sterimol/B4: 6.98092	Sterimol/L: 19.8132

Surface and Volume Properties
Accessible surface: 672.551	Positive charged surface: 423.4	Negative charged surface: 249.152	Volume: 364.125
Hydrophobic surface: 508.66	Hydrophilic surface: 163.891

Pharmacophoric Properties
Hydrogen bond donors: 1	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.