MMsINC Database Search


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MMsINC code: MMs00257537

Type: Neutral
Formula: C₂₄H₂₃N₂O+

SMILES:

o1c2c([n+](CC)c1\C=C\N(C)c1ccccc1)cc(cc2)-c1ccccc1

InChI:

InChI=1/C24H23N2O/c1-3-26-22-18-20(19-10-6-4-7-11-19)14-15-23(22)27-24(26)16-17-25(2)21-12-8-5-9-13-21/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)=124.274 kcal/mol

Physical Properties
Molecular Weight: 355.461 g/mol	logS: -6.4378	SlogP: 5.7807	Reactive groups: 0

Topological Properties
Globularity: 0.00932557	Sterimol/B1: 2.03238	Sterimol/B2: 2.56768	Sterimol/B3: 3.41771
Sterimol/B4: 8.12618	Sterimol/L: 20.824

Surface and Volume Properties
Accessible surface: 649.533	Positive charged surface: 377.432	Negative charged surface: 261.732	Volume: 370
Hydrophobic surface: 597.627	Hydrophilic surface: 51.906

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