MMsINC Database Search


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

MMsINC code: MMs03727931

Type: Ionized
Formula: C₁₄H₂₂N+

SMILES:

[NH+]1(CCC(CC1)C(C)c1ccccc1)C

InChI:

InChI=1/C14H21N/c1-12(13-6-4-3-5-7-13)14-8-10-15(2)11-9-14/h3-7,12,14H,8-11H2,1-2H3/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1517 kcal/mol

Physical Properties
Molecular Weight: 204.337 g/mol	logS: -2.75079	SlogP: 1.7148	Reactive groups: 0

Topological Properties
Globularity: 0.132701	Sterimol/B1: 2.1782	Sterimol/B2: 3.70859	Sterimol/B3: 3.94641
Sterimol/B4: 6.47233	Sterimol/L: 13.4373

Surface and Volume Properties
Accessible surface: 453.515	Positive charged surface: 355.795	Negative charged surface: 97.7199	Volume: 239.125
Hydrophobic surface: 392.796	Hydrophilic surface: 60.719

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:

Parent related molecule:

MMs03727930
PUBCHEM-ZINC06437443