MMsINC Database Search


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MMsINC code: MMs02884999

Type: Neutral
Formula: C₁₂H₁₈N₂O

SMILES:

ON\C(=C\CCCCC)\c1ncccc1

InChI:

InChI=1/C12H18N2O/c1-2-3-4-5-9-12(14-15)11-8-6-7-10-13-11/h6-10,14-15H,2-5H2,1H3/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0175 kcal/mol

Physical Properties
Molecular Weight: 206.289 g/mol	logS: -2.38758	SlogP: 2.9816	Reactive groups: 0

Topological Properties
Globularity: 0.111055	Sterimol/B1: 3.30435	Sterimol/B2: 3.91573	Sterimol/B3: 4.54066
Sterimol/B4: 6.3093	Sterimol/L: 12.3919

Surface and Volume Properties
Accessible surface: 472.018	Positive charged surface: 343.983	Negative charged surface: 128.035	Volume: 223.875
Hydrophobic surface: 348.065	Hydrophilic surface: 123.953

Pharmacophoric Properties
Hydrogen bond donors: 2	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.