MMsINC Database Search


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MMsINC code: MMs01279468

Type: Neutral
Formula: C₁₃H₁₆N₂O

SMILES:

O=C(NC(CC)CC)c1ccc(cc1)C#N

InChI:

InChI=1/C13H16N2O/c1-3-12(4-2)15-13(16)11-7-5-10(9-14)6-8-11/h5-8,12H,3-4H2,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4528 kcal/mol

Physical Properties
Molecular Weight: 216.284 g/mol	logS: -2.9399	SlogP: 2.47668	Reactive groups: 0

Topological Properties
Globularity: 0.0944273	Sterimol/B1: 2.38365	Sterimol/B2: 2.49355	Sterimol/B3: 4.17652
Sterimol/B4: 7.0528	Sterimol/L: 14.2803

Surface and Volume Properties
Accessible surface: 458.389	Positive charged surface: 277.179	Negative charged surface: 181.21	Volume: 228.875
Hydrophobic surface: 315.524	Hydrophilic surface: 142.865

Pharmacophoric Properties
Hydrogen bond donors: 1	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.