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MMsINC code: MMs01871967

Type: Neutral
Formula: C₁₂H₁₈N₂O

SMILES:

O\N=C(\CCCCCC)/c1ncccc1

InChI:

InChI=1/C12H18N2O/c1-2-3-4-5-9-12(14-15)11-8-6-7-10-13-11/h6-8,10,15H,2-5,9H2,1H3/b14-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9851 kcal/mol

Physical Properties
Molecular Weight: 206.289 g/mol	logS: -2.6698	SlogP: 3.2303	Reactive groups: 0

Topological Properties
Globularity: 0.058318	Sterimol/B1: 2.14426	Sterimol/B2: 3.69029	Sterimol/B3: 3.84512
Sterimol/B4: 6.45666	Sterimol/L: 15.0573

Surface and Volume Properties
Accessible surface: 478.861	Positive charged surface: 348.888	Negative charged surface: 129.973	Volume: 223.375
Hydrophobic surface: 378.049	Hydrophilic surface: 100.812

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01871968
IBS-ZINC03882811