MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02997887

Type: Ionized
Formula: C₁₄H₂₅N₂+

SMILES:

[NH2+](Cc1ncccc1)CC(CCCC)CC

InChI:

InChI=1/C14H24N2/c1-3-5-8-13(4-2)11-15-12-14-9-6-7-10-16-14/h6-7,9-10,13,15H,3-5,8,11-12H2,1-2H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.5524 kcal/mol

Physical Properties
Molecular Weight: 221.368 g/mol	logS: -2.7874	SlogP: 2.6278	Reactive groups: 0

Topological Properties
Globularity: 0.0322561	Sterimol/B1: 2.3292	Sterimol/B2: 2.56447	Sterimol/B3: 3.14033
Sterimol/B4: 7.86005	Sterimol/L: 16.4667

Surface and Volume Properties
Accessible surface: 524.748	Positive charged surface: 410.751	Negative charged surface: 113.996	Volume: 261.375
Hydrophobic surface: 457.855	Hydrophilic surface: 66.893

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

Parent related molecule:

MMs02997886
PUBCHEM-ZINC03127707