MMsINC Database Search


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MMsINC code: MMs00113784

Type: Tautomer
Formula: C₁₆H₂₈N₂+2

SMILES:

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

InChI:

InChI=1/C16H26N2/c1-4-15(3)18-11-9-17(10-12-18)13-16-7-5-14(2)6-8-16/h5-8,15H,4,9-13H2,1-3H3/p+2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8066 kcal/mol

Physical Properties
Molecular Weight: 248.414 g/mol	logS: -2.58439	SlogP: 0.34332	Reactive groups: 0

Topological Properties
Globularity: 0.0716831	Sterimol/B1: 2.48637	Sterimol/B2: 3.57759	Sterimol/B3: 4.02031
Sterimol/B4: 6.70716	Sterimol/L: 16.5143

Surface and Volume Properties
Accessible surface: 537.521	Positive charged surface: 413.02	Negative charged surface: 124.501	Volume: 289.75
Hydrophobic surface: 466.71	Hydrophilic surface: 70.811

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:

MMs00113783
ASINEX-ZINC00300658