MMsINC Database Search


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MMsINC code: MMs03753065

Type: Neutral
Formula: C₂₃H₂₂N₂O₃

SMILES:

O(CCCC)c1ccc(cc1)\C=C(/c1ccc([N+](=O)[O-])cc1)\c1ccncc1

InChI:

InChI=1/C23H22N2O3/c1-2-3-16-28-22-10-4-18(5-11-22)17-23(20-12-14-24-15-13-20)19-6-8-21(9-7-19)25(26)27/h4-15,17H,2-3,16H2,1H3/b23-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.088 kcal/mol

Physical Properties
Molecular Weight: 374.44 g/mol	logS: -6.66322	SlogP: 5.57489	Reactive groups: 0

Topological Properties
Globularity: 0.0554481	Sterimol/B1: 3.42845	Sterimol/B2: 3.49683	Sterimol/B3: 4.37655
Sterimol/B4: 7.47414	Sterimol/L: 19.255

Surface and Volume Properties
Accessible surface: 663.683	Positive charged surface: 420.647	Negative charged surface: 243.036	Volume: 369.625
Hydrophobic surface: 537.925	Hydrophilic surface: 125.758

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.