MMsINC Database Search


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

MMsINC code: MMs00532146

Type: Neutral
Formula: C₁₃H₂₇N

SMILES:

N(CC1CCCCC1)C(CCCC)C

InChI:

InChI=1/C13H27N/c1-3-4-8-12(2)14-11-13-9-6-5-7-10-13/h12-14H,3-11H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.90481 kcal/mol

Physical Properties
Molecular Weight: 197.366 g/mol	logS: -3.41848	SlogP: 3.735	Reactive groups: 0

Topological Properties
Globularity: 0.102908	Sterimol/B1: 2.16051	Sterimol/B2: 3.70384	Sterimol/B3: 3.93879
Sterimol/B4: 7.3217	Sterimol/L: 14.1342

Surface and Volume Properties
Accessible surface: 485.175	Positive charged surface: 393.99	Negative charged surface: 91.1856	Volume: 243
Hydrophobic surface: 438.427	Hydrophilic surface: 46.748

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

MMs00532147
CHEMBLOCK-ZINC02491558