MMsINC Database Search


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MMsINC code: MMs00091216

Type: Tautomer
Formula: C₁₃H₂₂N₂+2

SMILES:

[NH+]1(CC[NH+](CC1)CC)Cc1ccccc1

InChI:

InChI=1/C13H20N2/c1-2-14-8-10-15(11-9-14)12-13-6-4-3-5-7-13/h3-7H,2,8-12H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2962 kcal/mol

Physical Properties
Molecular Weight: 206.333 g/mol	logS: -1.58149	SlogP: -0.7437	Reactive groups: 0

Topological Properties
Globularity: 0.101682	Sterimol/B1: 3.5103	Sterimol/B2: 3.61806	Sterimol/B3: 3.79169
Sterimol/B4: 4.31256	Sterimol/L: 14.8595

Surface and Volume Properties
Accessible surface: 455.197	Positive charged surface: 358.434	Negative charged surface: 96.7628	Volume: 238.875
Hydrophobic surface: 389.7	Hydrophilic surface: 65.497

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00091215
ASINEX-ZINC00200758