MMsINC Database Search


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MMsINC code: MMs01236374

Type: Neutral
Formula: C₂₃H₂₀N₂O₃

SMILES:

O(C)c1ccc(cc1)C(C[N+](=O)[O-])c1c2c([nH]c1-c1ccccc1)cccc2

InChI:

InChI=1/C23H20N2O3/c1-28-18-13-11-16(12-14-18)20(15-25(26)27)22-19-9-5-6-10-21(19)24-23(22)17-7-3-2-4-8-17/h2-14,20,24H,15H2,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.329 kcal/mol

Physical Properties
Molecular Weight: 372.424 g/mol	logS: -6.55854	SlogP: 5.2521	Reactive groups: 1

Topological Properties
Globularity: 0.224967	Sterimol/B1: 2.67306	Sterimol/B2: 3.94063	Sterimol/B3: 6.14342
Sterimol/B4: 8.69737	Sterimol/L: 15.2403

Surface and Volume Properties
Accessible surface: 601.544	Positive charged surface: 342.134	Negative charged surface: 258.835	Volume: 355
Hydrophobic surface: 505.303	Hydrophilic surface: 96.241

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