MMsINC Database Search


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MMsINC code: MMs02256771

Type: Tautomer
Formula: C₁₄H₂₄N+

SMILES:

[NH3+]CCc1ccc(cc1)CCCCCC

InChI:

InChI=1/C14H23N/c1-2-3-4-5-6-13-7-9-14(10-8-13)11-12-15/h7-10H,2-6,11-12,15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.1389 kcal/mol

Physical Properties
Molecular Weight: 206.353 g/mol	logS: -4.1369	SlogP: 2.59374	Reactive groups: 0

Topological Properties
Globularity: 0.0422471	Sterimol/B1: 2.12934	Sterimol/B2: 3.63387	Sterimol/B3: 3.66355
Sterimol/B4: 4.38971	Sterimol/L: 18.2917

Surface and Volume Properties
Accessible surface: 511.077	Positive charged surface: 406.859	Negative charged surface: 104.218	Volume: 246.875
Hydrophobic surface: 407.273	Hydrophilic surface: 103.804

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:

MMs02256770
NCID-ZINC01604287