MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03463831

Type: Neutral
Formula: C₂₃H₂₁N₂O₂+

SMILES:

O=C1c2c(cccc2)C(=O)c2[n+](C)c(n(c12)C(C)C)\C=C\c1ccccc1

InChI:

InChI=1/C23H21N2O2/c1-15(2)25-19(14-13-16-9-5-4-6-10-16)24(3)20-21(25)23(27)18-12-8-7-11-17(18)22(20)26/h4-15H,1-3H3/q+1/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.192 kcal/mol

Physical Properties
Molecular Weight: 357.433 g/mol	logS: -5.29221	SlogP: 4.294	Reactive groups: 0

Topological Properties
Globularity: 0.0255648	Sterimol/B1: 2.41212	Sterimol/B2: 2.71803	Sterimol/B3: 4.81364
Sterimol/B4: 7.43676	Sterimol/L: 18.5588

Surface and Volume Properties
Accessible surface: 602.997	Positive charged surface: 357.139	Negative charged surface: 245.859	Volume: 354.375
Hydrophobic surface: 469.724	Hydrophilic surface: 133.273

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.