MMsINC Database Search


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MMsINC code: MMs02197290

Type: Neutral
Formula: C₁₁H₁₆N₂

SMILES:

n1cc(NC2CCCCC2)ccc1

InChI:

InChI=1/C11H16N2/c1-2-5-10(6-3-1)13-11-7-4-8-12-9-11/h4,7-10,13H,1-3,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7516 kcal/mol

Physical Properties
Molecular Weight: 176.263 g/mol	logS: -1.39434	SlogP: 2.8262	Reactive groups: 0

Topological Properties
Globularity: 0.0912796	Sterimol/B1: 3.13414	Sterimol/B2: 3.18861	Sterimol/B3: 3.45157
Sterimol/B4: 3.89504	Sterimol/L: 12.5021

Surface and Volume Properties
Accessible surface: 393.185	Positive charged surface: 302.595	Negative charged surface: 90.5901	Volume: 191
Hydrophobic surface: 363.023	Hydrophilic surface: 30.162

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.