MMsINC Database Search


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MMsINC code: MMs00360150

Type: Tautomer
Formula: C₁₉H₂₆N₂+2

SMILES:

[NH+]1(CC[NH+](CC1)Cc1ccccc1)Cc1ccc(cc1)C

InChI:

InChI=1/C19H24N2/c1-17-7-9-19(10-8-17)16-21-13-11-20(12-14-21)15-18-5-3-2-4-6-18/h2-10H,11-16H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.627 kcal/mol

Physical Properties
Molecular Weight: 282.431 g/mol	logS: -3.4961	SlogP: 1.01142	Reactive groups: 0

Topological Properties
Globularity: 0.0829663	Sterimol/B1: 2.82344	Sterimol/B2: 3.10507	Sterimol/B3: 4.32588
Sterimol/B4: 7.0719	Sterimol/L: 16.7405

Surface and Volume Properties
Accessible surface: 574.275	Positive charged surface: 411.388	Negative charged surface: 162.887	Volume: 320.125
Hydrophobic surface: 533.743	Hydrophilic surface: 40.532

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:

MMs00360149
ASINEX-ZINC04690854