MMsINC Database Search


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MMsINC code: MMs00324663

Type: Neutral
Formula: C₁₃H₂₆N₂

SMILES:

N1CCCCC1CCN1CCC(CC1)C

InChI:

InChI=1/C13H26N2/c1-12-5-9-15(10-6-12)11-7-13-4-2-3-8-14-13/h12-14H,2-11H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.38721 kcal/mol

Physical Properties
Molecular Weight: 210.365 g/mol	logS: -1.48066	SlogP: 2.2505	Reactive groups: 0

Topological Properties
Globularity: 0.0725121	Sterimol/B1: 2.85295	Sterimol/B2: 3.20423	Sterimol/B3: 3.41277
Sterimol/B4: 4.08068	Sterimol/L: 15.2679

Surface and Volume Properties
Accessible surface: 469.705	Positive charged surface: 405.111	Negative charged surface: 64.5939	Volume: 242.125
Hydrophobic surface: 431.49	Hydrophilic surface: 38.215

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs00324664
ASINEX-ZINC04312807