MMsINC Database Search


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MMsINC code: MMs03252625

Type: Ionized
Formula: C₂₂H₂₄N₂+2

SMILES:

[NH+]1(Cc2ccccc2)C(C[NH+](CC1C#C)Cc1ccccc1)C#C

InChI:

InChI=1/C22H22N2/c1-3-21-17-23(15-19-11-7-5-8-12-19)18-22(4-2)24(21)16-20-13-9-6-10-14-20/h1-2,5-14,21-22H,15-18H2/p+2/t21-,22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.551 kcal/mol

Physical Properties
Molecular Weight: 316.448 g/mol	logS: -4.85948	SlogP: 0.706616	Reactive groups: 0

Topological Properties
Globularity: 0.141163	Sterimol/B1: 2.35801	Sterimol/B2: 3.95656	Sterimol/B3: 5.2237
Sterimol/B4: 9.33302	Sterimol/L: 15.234

Surface and Volume Properties
Accessible surface: 609.743	Positive charged surface: 350.591	Negative charged surface: 259.152	Volume: 354.625
Hydrophobic surface: 576.365	Hydrophilic surface: 33.378

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03252624
PUBCHEM-ZINC05380600