MMsINC Database Search


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MMsINC code: MMs00280592

Type: Tautomer
Formula: C₁₅H₂₆N₂+2

SMILES:

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

InChI:

InChI=1/C15H24N2/c1-3-14(2)17-11-9-16(10-12-17)13-15-7-5-4-6-8-15/h4-8,14H,3,9-13H2,1-2H3/p+2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9013 kcal/mol

Physical Properties
Molecular Weight: 234.387 g/mol	logS: -2.11047	SlogP: 0.0349	Reactive groups: 0

Topological Properties
Globularity: 0.138853	Sterimol/B1: 2.34413	Sterimol/B2: 3.37765	Sterimol/B3: 4.51889
Sterimol/B4: 5.55108	Sterimol/L: 14.3251

Surface and Volume Properties
Accessible surface: 503.791	Positive charged surface: 379.073	Negative charged surface: 124.719	Volume: 273.375
Hydrophobic surface: 432.481	Hydrophilic surface: 71.31

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:

MMs00280591
ASINEX-ZINC02899410