MMsINC Database Search


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MMsINC code: MMs02807637

Type: Neutral
Formula: C₁₃H₁₈N₂O

SMILES:

O=C(N1C(CCCC1C)C)c1cccnc1

InChI:

InChI=1/C13H18N2O/c1-10-5-3-6-11(2)15(10)13(16)12-7-4-8-14-9-12/h4,7-11H,3,5-6H2,1-2H3/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.173 kcal/mol

Physical Properties
Molecular Weight: 218.3 g/mol	logS: -1.57545	SlogP: 2.4847	Reactive groups: 0

Topological Properties
Globularity: 0.147213	Sterimol/B1: 1.969	Sterimol/B2: 2.92634	Sterimol/B3: 4.17015
Sterimol/B4: 6.87606	Sterimol/L: 12.0979

Surface and Volume Properties
Accessible surface: 418.674	Positive charged surface: 297.502	Negative charged surface: 121.172	Volume: 223.5
Hydrophobic surface: 349.797	Hydrophilic surface: 68.877

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

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.