MMsINC Database Search


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MMsINC code: MMs02998143

Type: Neutral
Formula: C₂₄H₂₁N₂+

SMILES:

[n+]1(c2c(ccc1\C=C\C=C\Nc1cc3c(cc1)cccc3)cccc2)C

InChI:

InChI=1/C24H20N2/c1-26-23(16-14-20-9-4-5-12-24(20)26)11-6-7-17-25-22-15-13-19-8-2-3-10-21(19)18-22/h2-18H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.432 kcal/mol

Physical Properties
Molecular Weight: 337.446 g/mol	logS: -6.21659	SlogP: 5.8157	Reactive groups: 0

Topological Properties
Globularity: 0.00156175	Sterimol/B1: 1.969	Sterimol/B2: 2.40397	Sterimol/B3: 2.53218
Sterimol/B4: 6.79107	Sterimol/L: 21.6138

Surface and Volume Properties
Accessible surface: 633.583	Positive charged surface: 343.573	Negative charged surface: 275.304	Volume: 351.25
Hydrophobic surface: 585.667	Hydrophilic surface: 47.916

Pharmacophoric Properties
Hydrogen bond donors: 1	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.