MMsINC Database Search


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MMsINC code: MMs02023352

Type: Neutral
Formula: C₂₁H₂₀N₂O₄

SMILES:

O(C(=O)c1ccc(NC(=O)C(=O)c2c3c([nH]c2)cccc3)cc1)CCCC

InChI:

InChI=1/C21H20N2O4/c1-2-3-12-27-21(26)14-8-10-15(11-9-14)23-20(25)19(24)17-13-22-18-7-5-4-6-16(17)18/h4-11,13,22H,2-3,12H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8806 kcal/mol

Physical Properties
Molecular Weight: 364.401 g/mol	logS: -5.40205	SlogP: 3.9462	Reactive groups: 0

Topological Properties
Globularity: 0.0106676	Sterimol/B1: 2.51739	Sterimol/B2: 3.20497	Sterimol/B3: 3.71196
Sterimol/B4: 4.84113	Sterimol/L: 23.8746

Surface and Volume Properties
Accessible surface: 664.475	Positive charged surface: 394.946	Negative charged surface: 263.469	Volume: 346.875
Hydrophobic surface: 487.982	Hydrophilic surface: 176.493

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.