MMsINC Database Search


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MMsINC code: MMs00663200

Type: Neutral
Formula: C₂₂H₂₂N₂O₄

SMILES:

O(CC(O)CN(Cc1ccccc1)c1ccccc1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C22H22N2O4/c25-21(17-28-22-13-11-20(12-14-22)24(26)27)16-23(19-9-5-2-6-10-19)15-18-7-3-1-4-8-18/h1-14,21,25H,15-17H2/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.141 kcal/mol

Physical Properties
Molecular Weight: 378.428 g/mol	logS: -5.5126	SlogP: 4.3077	Reactive groups: 0

Topological Properties
Globularity: 0.0601162	Sterimol/B1: 2.72885	Sterimol/B2: 2.81579	Sterimol/B3: 4.56882
Sterimol/B4: 9.59539	Sterimol/L: 19.0746

Surface and Volume Properties
Accessible surface: 659	Positive charged surface: 336.941	Negative charged surface: 322.059	Volume: 364
Hydrophobic surface: 526.841	Hydrophilic surface: 132.159

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.