MMsINC Database Search


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MMsINC code: MMs03878798

Type: Neutral
Formula: C₁₂H₂₀N₂

SMILES:

n1cc(ccc1)CNCCCCCC

InChI:

InChI=1/C12H20N2/c1-2-3-4-5-8-13-10-12-7-6-9-14-11-12/h6-7,9,11,13H,2-5,8,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.4031 kcal/mol

Physical Properties
Molecular Weight: 192.306 g/mol	logS: -1.94188	SlogP: 3.0179	Reactive groups: 0

Topological Properties
Globularity: 0.0506736	Sterimol/B1: 2.77896	Sterimol/B2: 2.92244	Sterimol/B3: 3.66418
Sterimol/B4: 4.09966	Sterimol/L: 17.0223

Surface and Volume Properties
Accessible surface: 475.492	Positive charged surface: 375.062	Negative charged surface: 100.43	Volume: 221
Hydrophobic surface: 414.792	Hydrophilic surface: 60.7

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

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

MMs03878799
PUBCHEM-ZINC06859294