MMsINC Database Search


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MMsINC code: MMs00266426

Type: Neutral
Formula: C₁₂H₁₆N₂O

SMILES:

OCCCc1nc2c(n1CC)cccc2

InChI:

InChI=1/C12H16N2O/c1-2-14-11-7-4-3-6-10(11)13-12(14)8-5-9-15/h3-4,6-7,15H,2,5,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.2681 kcal/mol

Physical Properties
Molecular Weight: 204.273 g/mol	logS: -1.89188	SlogP: 2.24747	Reactive groups: 0

Topological Properties
Globularity: 0.0738964	Sterimol/B1: 2.45475	Sterimol/B2: 2.50015	Sterimol/B3: 3.65102
Sterimol/B4: 6.94663	Sterimol/L: 13.5624

Surface and Volume Properties
Accessible surface: 431.086	Positive charged surface: 294.231	Negative charged surface: 136.856	Volume: 214.375
Hydrophobic surface: 330.902	Hydrophilic surface: 100.184

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: no related molecules available.