MMsINC Database Search


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MMsINC code: MMs01485631

Type: Neutral
Formula: C₂₃H₂₂N₂O₄

SMILES:

O(CC(=O)NCCC(c1ccccc1)c1ccccc1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C23H22N2O4/c26-23(17-29-21-13-11-20(12-14-21)25(27)28)24-16-15-22(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14,22H,15-17H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.442 kcal/mol

Physical Properties
Molecular Weight: 390.439 g/mol	logS: -6.07166	SlogP: 4.312	Reactive groups: 0

Topological Properties
Globularity: 0.0539398	Sterimol/B1: 2.42276	Sterimol/B2: 3.29068	Sterimol/B3: 5.09711
Sterimol/B4: 8.65172	Sterimol/L: 20.6498

Surface and Volume Properties
Accessible surface: 699.589	Positive charged surface: 373.795	Negative charged surface: 325.794	Volume: 374.875
Hydrophobic surface: 557.322	Hydrophilic surface: 142.267

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.