MMsINC Database Search


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MMsINC code: MMs00080808

Type: Neutral
Formula: C₁₂H₁₆N₂O

SMILES:

O=C(N1CCCCC1)c1ccccc1N

InChI:

InChI=1/C12H16N2O/c13-11-7-3-2-6-10(11)12(15)14-8-4-1-5-9-14/h2-3,6-7H,1,4-5,8-9,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9728 kcal/mol

Physical Properties
Molecular Weight: 204.273 g/mol	logS: -1.90005	SlogP: 1.8949	Reactive groups: 0

Topological Properties
Globularity: 0.144974	Sterimol/B1: 2.49763	Sterimol/B2: 2.89678	Sterimol/B3: 3.87783
Sterimol/B4: 5.84685	Sterimol/L: 11.952

Surface and Volume Properties
Accessible surface: 412.091	Positive charged surface: 293.159	Negative charged surface: 118.933	Volume: 207
Hydrophobic surface: 336.124	Hydrophilic surface: 75.967

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.