MMsINC Database Search


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MMsINC code: MMs03302513

Type: Neutral
Formula: C₁₂H₁₄N₂O

SMILES:

O1CCCCC1c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C12H14N2O/c1-2-6-10-9(5-1)13-12(14-10)11-7-3-4-8-15-11/h1-2,5-6,11H,3-4,7-8H2,(H,13,14)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.8847 kcal/mol

Physical Properties
Molecular Weight: 202.257 g/mol	logS: -2.50675	SlogP: 2.9	Reactive groups: 0

Topological Properties
Globularity: 0.0419206	Sterimol/B1: 2.74926	Sterimol/B2: 3.24164	Sterimol/B3: 3.35111
Sterimol/B4: 4.59663	Sterimol/L: 13.578

Surface and Volume Properties
Accessible surface: 423.153	Positive charged surface: 295.722	Negative charged surface: 127.431	Volume: 202
Hydrophobic surface: 376.839	Hydrophilic surface: 46.314

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.