MMsINC Database Search


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MMsINC code: MMs03501951

Type: Neutral
Formula: C₂₂H₂₂N₂O₃

SMILES:

O=C/1/C(/CCC\C\1=C/c1ccc([N+](=O)[O-])cc1)=C/c1ccc(N(C)C)cc1

InChI:

InChI=1/C22H22N2O3/c1-23(2)20-10-6-16(7-11-20)14-18-4-3-5-19(22(18)25)15-17-8-12-21(13-9-17)24(26)27/h6-15H,3-5H2,1-2H3/b18-14+,19-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.673 kcal/mol

Physical Properties
Molecular Weight: 362.429 g/mol	logS: -5.63405	SlogP: 4.8808	Reactive groups: 1

Topological Properties
Globularity: 0.0301461	Sterimol/B1: 2.55967	Sterimol/B2: 4.13754	Sterimol/B3: 4.27168
Sterimol/B4: 7.25143	Sterimol/L: 18.4299

Surface and Volume Properties
Accessible surface: 621.367	Positive charged surface: 377.936	Negative charged surface: 243.431	Volume: 355
Hydrophobic surface: 514.512	Hydrophilic surface: 106.855

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.