MMsINC Database Search


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MMsINC code: MMs02413585

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)=126.047 kcal/mol

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

Topological Properties
Globularity: 0.151917	Sterimol/B1: 2.55991	Sterimol/B2: 3.48754	Sterimol/B3: 5.31374
Sterimol/B4: 8.49661	Sterimol/L: 14.4547

Surface and Volume Properties
Accessible surface: 572.654	Positive charged surface: 349.069	Negative charged surface: 223.585	Volume: 353.25
Hydrophobic surface: 454.09	Hydrophilic surface: 118.564

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

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Ions/Tautomers related molecules: no related molecules available.