MMsINC Database Search


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MMsINC code: MMs00091215

Type: Neutral
Formula: C₁₃H₂₀N₂

SMILES:

N1(CCN(CC1)CC)Cc1ccccc1

InChI:

InChI=1/C13H20N2/c1-2-14-8-10-15(11-9-14)12-13-6-4-3-5-7-13/h3-7H,2,8-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6742 kcal/mol

Physical Properties
Molecular Weight: 204.317 g/mol	logS: -1.63027	SlogP: 2.0905	Reactive groups: 0

Topological Properties
Globularity: 0.101481	Sterimol/B1: 2.45769	Sterimol/B2: 3.44814	Sterimol/B3: 3.54002
Sterimol/B4: 5.90297	Sterimol/L: 13.6552

Surface and Volume Properties
Accessible surface: 446.597	Positive charged surface: 339.832	Negative charged surface: 106.766	Volume: 229
Hydrophobic surface: 415.907	Hydrophilic surface: 30.69

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00091216
ASINEX-ZINC00200758