MMsINC Database Search


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MMsINC code: MMs00366726

Type: Tautomer
Formula: C₂₃H₂₁N₂+

SMILES:

[nH+]1c(c([nH]c1-c1ccc(cc1)CC)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C23H20N2/c1-2-17-13-15-20(16-14-17)23-24-21(18-9-5-3-6-10-18)22(25-23)19-11-7-4-8-12-19/h3-16H,2H2,1H3,(H,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3398 kcal/mol

Physical Properties
Molecular Weight: 325.435 g/mol	logS: -8.42987	SlogP: 5.39217	Reactive groups: 0

Topological Properties
Globularity: 0.0481579	Sterimol/B1: 2.7378	Sterimol/B2: 4.15454	Sterimol/B3: 5.79099
Sterimol/B4: 6.37095	Sterimol/L: 16.756

Surface and Volume Properties
Accessible surface: 621.717	Positive charged surface: 388.571	Negative charged surface: 233.146	Volume: 347
Hydrophobic surface: 558.77	Hydrophilic surface: 62.947

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: 1

search links for this molecule:

Parent related molecule:

MMs00366725
ASINEX-ZINC04726070