MMsINC Database Search


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MMsINC code: MMs01691992

Type: Tautomer
Formula: C₁₄H₂₆N+

SMILES:

[NH2+](CCC=1CCCCC=1)C1CCCCC1

InChI:

InChI=1/C14H25N/c1-3-7-13(8-4-1)11-12-15-14-9-5-2-6-10-14/h7,14-15H,1-6,8-12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.5063 kcal/mol

Physical Properties
Molecular Weight: 208.369 g/mol	logS: -2.77158	SlogP: 2.773	Reactive groups: 0

Topological Properties
Globularity: 0.076844	Sterimol/B1: 3.34718	Sterimol/B2: 3.37864	Sterimol/B3: 3.67172
Sterimol/B4: 4.40355	Sterimol/L: 15.2706

Surface and Volume Properties
Accessible surface: 488.613	Positive charged surface: 409.113	Negative charged surface: 79.4999	Volume: 246.875
Hydrophobic surface: 449.995	Hydrophilic surface: 38.618

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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:

MMs01691991
ENAMINE-ZINC06651152