MMsINC Database Search


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MMsINC code: MMs03459388

Type: Neutral
Formula: C₂₃H₂₃N₂O₂+

SMILES:

o1c2c([n+](CC)c1\C=C\C=C\C=C/N(C(=O)C)c1ccccc1)cccc2

InChI:

InChI=1/C23H23N2O2/c1-3-24-21-15-10-11-16-22(21)27-23(24)17-9-4-5-12-18-25(19(2)26)20-13-7-6-8-14-20/h4-18H,3H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.507 kcal/mol

Physical Properties
Molecular Weight: 359.449 g/mol	logS: -5.51256	SlogP: 5.1428	Reactive groups: 0

Topological Properties
Globularity: 0.0703768	Sterimol/B1: 2.47554	Sterimol/B2: 3.64935	Sterimol/B3: 5.34167
Sterimol/B4: 8.13802	Sterimol/L: 18.07

Surface and Volume Properties
Accessible surface: 648.423	Positive charged surface: 391.471	Negative charged surface: 256.952	Volume: 367.125
Hydrophobic surface: 564.087	Hydrophilic surface: 84.336

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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.