MMsINC Database Search


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MMsINC code: MMs01586976

Type: Neutral
Formula: C₂₁H₂₀N₂O₄

SMILES:

O(CC(=O)c1cc(n(Cc2ccccc2)c1C)C)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C21H20N2O4/c1-15-12-18(16(2)22(15)13-17-8-4-3-5-9-17)20(24)14-27-21-11-7-6-10-19(21)23(25)26/h3-12H,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.023 kcal/mol

Physical Properties
Molecular Weight: 364.401 g/mol	logS: -5.05665	SlogP: 4.58954	Reactive groups: 0

Topological Properties
Globularity: 0.0666358	Sterimol/B1: 2.29828	Sterimol/B2: 3.02518	Sterimol/B3: 5.40864
Sterimol/B4: 7.70649	Sterimol/L: 17.4878

Surface and Volume Properties
Accessible surface: 621.77	Positive charged surface: 325.481	Negative charged surface: 296.289	Volume: 349.125
Hydrophobic surface: 503.531	Hydrophilic surface: 118.239

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.