MMsINC Database Search


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MMsINC code: MMs00297067

Type: Tautomer
Formula: C₂₃H₃₂N₂+2

SMILES:

[NH+]1(CC[NH+](CC1)C\C=C/c1ccccc1)CCC(C)c1ccccc1

InChI:

InChI=1/C23H30N2/c1-21(23-12-6-3-7-13-23)14-16-25-19-17-24(18-20-25)15-8-11-22-9-4-2-5-10-22/h2-13,21H,14-20H2,1H3/p+2/b11-8-/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.185 kcal/mol

Physical Properties
Molecular Weight: 336.523 g/mol	logS: -4.30646	SlogP: 1.677	Reactive groups: 0

Topological Properties
Globularity: 0.0947611	Sterimol/B1: 2.28987	Sterimol/B2: 4.67328	Sterimol/B3: 5.37376
Sterimol/B4: 6.34307	Sterimol/L: 17.8938

Surface and Volume Properties
Accessible surface: 670.568	Positive charged surface: 483.795	Negative charged surface: 186.773	Volume: 383.125
Hydrophobic surface: 603.306	Hydrophilic surface: 67.262

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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:

MMs00297064
ASINEX-ZINC04021422