MMsINC Database Search


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MMsINC code: MMs02507832

Type: Neutral
Formula: C₂₄H₁₉N₂+

SMILES:

[n+]1(n-2c(cc1-c1ccccc1)/C(/c1c-2cccc1)=C\c1ccccc1)C

InChI:

InChI=1/C24H19N2/c1-25-23(19-12-6-3-7-13-19)17-24-21(16-18-10-4-2-5-11-18)20-14-8-9-15-22(20)26(24)25/h2-17H,1H3/q+1/b21-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.585 kcal/mol

Physical Properties
Molecular Weight: 335.43 g/mol	logS: -6.33578	SlogP: 5.04759	Reactive groups: 0

Topological Properties
Globularity: 0.0420114	Sterimol/B1: 2.78505	Sterimol/B2: 3.00387	Sterimol/B3: 3.48219
Sterimol/B4: 10.4593	Sterimol/L: 15.4166

Surface and Volume Properties
Accessible surface: 588.421	Positive charged surface: 333.175	Negative charged surface: 255.246	Volume: 346.75
Hydrophobic surface: 561.58	Hydrophilic surface: 26.841

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.