MMsINC Database Search


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MMsINC code: MMs03411474

Type: Neutral
Formula: C₁₂H₂₄N₂

SMILES:

N1CCCCC1CCC1NCCCC1

InChI:

InChI=1/C12H24N2/c1-3-9-13-11(5-1)7-8-12-6-2-4-10-14-12/h11-14H,1-10H2/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.542096 kcal/mol

Physical Properties
Molecular Weight: 196.338 g/mol	logS: -1.03626	SlogP: 2.0508	Reactive groups: 0

Topological Properties
Globularity: 0.0889515	Sterimol/B1: 2.7102	Sterimol/B2: 2.76849	Sterimol/B3: 3.87143
Sterimol/B4: 4.16809	Sterimol/L: 14.0852

Surface and Volume Properties
Accessible surface: 445.789	Positive charged surface: 385.666	Negative charged surface: 60.1221	Volume: 227.125
Hydrophobic surface: 414.504	Hydrophilic surface: 31.285

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

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Ions/Tautomers related molecules

MMs03411475
PUBCHEM-ZINC05842314