MMsINC Database Search


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

MMsINC code: MMs03061901

Type: Ionized
Formula: C₁₂H₂₆N+

SMILES:

[NH2+]1CCC(CC)C1CCCCCC

InChI:

InChI=1/C12H25N/c1-3-5-6-7-8-12-11(4-2)9-10-13-12/h11-13H,3-10H2,1-2H3/p+1/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.9272 kcal/mol

Physical Properties
Molecular Weight: 184.347 g/mol	logS: -3.19232	SlogP: 2.3187	Reactive groups: 0

Topological Properties
Globularity: 0.0640214	Sterimol/B1: 2.74637	Sterimol/B2: 3.54638	Sterimol/B3: 3.70366
Sterimol/B4: 4.46478	Sterimol/L: 15.7952

Surface and Volume Properties
Accessible surface: 469.746	Positive charged surface: 396.606	Negative charged surface: 73.14	Volume: 232.875
Hydrophobic surface: 387.566	Hydrophilic surface: 82.18

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:

Parent related molecule:

MMs03061900
PUBCHEM-ZINC03733104