MMsINC Database Search


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MMsINC code: MMs02325484

Type: Neutral
Formula: C₁₂H₁₈N₂O₂

SMILES:

Oc1c(\C=N\CCCC)c(cnc1C)CO

InChI:

InChI=1/C12H18N2O2/c1-3-4-5-13-7-11-10(8-15)6-14-9(2)12(11)16/h6-7,15-16H,3-5,8H2,1-2H3/b13-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0694 kcal/mol

Physical Properties
Molecular Weight: 222.288 g/mol	logS: -0.99428	SlogP: 2.07332	Reactive groups: 0

Topological Properties
Globularity: 0.0496214	Sterimol/B1: 2.44601	Sterimol/B2: 4.34832	Sterimol/B3: 4.7284
Sterimol/B4: 5.94066	Sterimol/L: 14.0213

Surface and Volume Properties
Accessible surface: 482.57	Positive charged surface: 380.665	Negative charged surface: 101.904	Volume: 229.625
Hydrophobic surface: 348.255	Hydrophilic surface: 134.315

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.