MMsINC Database Search


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MMsINC code: MMs01871842

Type: Neutral
Formula: C₁₃H₁₈N₂O₂

SMILES:

OC(=O)C1CCN(CC1)CCc1ccncc1

InChI:

InChI=1/C13H18N2O2/c16-13(17)12-4-9-15(10-5-12)8-3-11-1-6-14-7-2-11/h1-2,6-7,12H,3-5,8-10H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.1515 kcal/mol

Physical Properties
Molecular Weight: 234.299 g/mol	logS: -0.36436	SlogP: 1.42067	Reactive groups: 0

Topological Properties
Globularity: 0.0616784	Sterimol/B1: 2.40535	Sterimol/B2: 2.89863	Sterimol/B3: 4.13763
Sterimol/B4: 4.39161	Sterimol/L: 15.3495

Surface and Volume Properties
Accessible surface: 467.659	Positive charged surface: 360.216	Negative charged surface: 107.443	Volume: 235.5
Hydrophobic surface: 359.868	Hydrophilic surface: 107.791

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.