MMsINC Database Search


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MMsINC code: MMs00660868

Type: Neutral
Formula: C₂₂H₂₀N₂O₄

SMILES:

O(Cc1ccccc1)c1ccc(NC(=O)C(C)c2ccc([N+](=O)[O-])cc2)cc1

InChI:

InChI=1/C22H20N2O4/c1-16(18-7-11-20(12-8-18)24(26)27)22(25)23-19-9-13-21(14-10-19)28-15-17-5-3-2-4-6-17/h2-14,16H,15H2,1H3,(H,23,25)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.946 kcal/mol

Physical Properties
Molecular Weight: 376.412 g/mol	logS: -6.22662	SlogP: 5.1824	Reactive groups: 0

Topological Properties
Globularity: 0.0397256	Sterimol/B1: 2.31089	Sterimol/B2: 2.33812	Sterimol/B3: 4.49146
Sterimol/B4: 7.81837	Sterimol/L: 21.2424

Surface and Volume Properties
Accessible surface: 666.917	Positive charged surface: 349.195	Negative charged surface: 317.722	Volume: 358
Hydrophobic surface: 530.193	Hydrophilic surface: 136.724

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.