MMsINC Database Search


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MMsINC code: MMs00270445

Type: Tautomer
Formula: C₁₅H₂₈N₂+2

SMILES:

[NH+](CCC[NH2+]Cc1ccc(cc1)C(C)C)(C)C

InChI:

InChI=1/C15H26N2/c1-13(2)15-8-6-14(7-9-15)12-16-10-5-11-17(3)4/h6-9,13,16H,5,10-12H2,1-4H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7038 kcal/mol

Physical Properties
Molecular Weight: 236.403 g/mol	logS: -2.68062	SlogP: 0.6744	Reactive groups: 0

Topological Properties
Globularity: 0.0501265	Sterimol/B1: 3.2054	Sterimol/B2: 3.63207	Sterimol/B3: 4.03958
Sterimol/B4: 4.45407	Sterimol/L: 18.1929

Surface and Volume Properties
Accessible surface: 563.232	Positive charged surface: 468.208	Negative charged surface: 95.0244	Volume: 286.125
Hydrophobic surface: 434.739	Hydrophilic surface: 128.493

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:

MMs00270444
ASINEX-ZINC02373649