MMsINC Database Search


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MMsINC code: MMs02269875

Type: Neutral
Formula: C₁₃H₂₂N+

SMILES:

[NH2+](C(CC)c1ccccc1)CCCC

InChI:

InChI=1/C13H21N/c1-3-5-11-14-13(4-2)12-9-7-6-8-10-12/h6-10,13-14H,3-5,11H2,1-2H3/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.4617 kcal/mol

Physical Properties
Molecular Weight: 192.326 g/mol	logS: -2.67417	SlogP: 2.5967	Reactive groups: 0

Topological Properties
Globularity: 0.143198	Sterimol/B1: 3.52871	Sterimol/B2: 4.00926	Sterimol/B3: 4.46712
Sterimol/B4: 6.55264	Sterimol/L: 12.4358

Surface and Volume Properties
Accessible surface: 471.18	Positive charged surface: 340.997	Negative charged surface: 130.184	Volume: 232.25
Hydrophobic surface: 411.101	Hydrophilic surface: 60.079

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

Ions/Tautomers related molecules

MMs02269876
NCID-ZINC01622063