MMsINC Database Search


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MMsINC code: MMs02225394

Type: Tautomer
Formula: C₁₁H₁₈N₂+2

SMILES:

[NH+]1(CCCC1c1ccc[n+](c1)C)C

InChI:

InChI=1/C11H17N2/c1-12-7-3-5-10(9-12)11-6-4-8-13(11)2/h3,5,7,9,11H,4,6,8H2,1-2H3/q+1/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.525 kcal/mol

Physical Properties
Molecular Weight: 178.279 g/mol	logS: -0.3958	SlogP: 0.3154	Reactive groups: 0

Topological Properties
Globularity: 0.176294	Sterimol/B1: 2.83102	Sterimol/B2: 3.28785	Sterimol/B3: 4.23047
Sterimol/B4: 5.20571	Sterimol/L: 11.8368

Surface and Volume Properties
Accessible surface: 408.322	Positive charged surface: 363.103	Negative charged surface: 45.2186	Volume: 202.25
Hydrophobic surface: 319.77	Hydrophilic surface: 88.552

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:

MMs02225393
NCID-ZINC01563617