MMsINC Database Search


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

MMsINC code: MMs01821676

Type: Neutral
Formula: C₁₆H₃₀N+

SMILES:

[NH2+](C1CCCCC1C=C(C)C)C1CCCCC1

InChI:

InChI=1/C16H29N/c1-13(2)12-14-8-6-7-11-16(14)17-15-9-4-3-5-10-15/h12,14-17H,3-11H2,1-2H3/p+1/t14-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.4334 kcal/mol

Physical Properties
Molecular Weight: 236.423 g/mol	logS: -3.30056	SlogP: 3.4075	Reactive groups: 0

Topological Properties
Globularity: 0.165429	Sterimol/B1: 2.51616	Sterimol/B2: 2.97461	Sterimol/B3: 4.51536
Sterimol/B4: 7.55439	Sterimol/L: 13.0007

Surface and Volume Properties
Accessible surface: 496.196	Positive charged surface: 403.054	Negative charged surface: 93.1429	Volume: 284
Hydrophobic surface: 479.994	Hydrophilic surface: 16.202

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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

MMs01821677
IBS-ZINC02275476