MMsINC Database Search


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MMsINC code: MMs00711761

Type: Tautomer
Formula: C₁₆H₃₀N₂+2

SMILES:

[NH+](CCC(C)c1ccccc1)(CC[NH+](C)C)CC

InChI:

InChI=1/C16H28N2/c1-5-18(14-13-17(3)4)12-11-15(2)16-9-7-6-8-10-16/h6-10,15H,5,11-14H2,1-4H3/p+2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9986 kcal/mol

Physical Properties
Molecular Weight: 250.43 g/mol	logS: -2.21111	SlogP: 0.2295	Reactive groups: 0

Topological Properties
Globularity: 0.0936769	Sterimol/B1: 2.23367	Sterimol/B2: 2.81309	Sterimol/B3: 4.85719
Sterimol/B4: 7.03975	Sterimol/L: 16.7763

Surface and Volume Properties
Accessible surface: 562.47	Positive charged surface: 446.827	Negative charged surface: 115.643	Volume: 306.375
Hydrophobic surface: 451.679	Hydrophilic surface: 110.791

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:

MMs00711760
CHEMBRIDGE-ZINC02498459