MMsINC Database Search


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MMsINC code: MMs00663202

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.283 kcal/mol

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

Topological Properties
Globularity: 0.0563367	Sterimol/B1: 2.6967	Sterimol/B2: 2.86196	Sterimol/B3: 4.35723
Sterimol/B4: 9.65545	Sterimol/L: 18.9479

Surface and Volume Properties
Accessible surface: 657.074	Positive charged surface: 339.854	Negative charged surface: 317.22	Volume: 364.75
Hydrophobic surface: 526.052	Hydrophilic surface: 131.022

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.