MMsINC Database Search


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MMsINC code: MMs01072585

Type: Neutral
Formula: C₁₃H₁₈N₂O₂

SMILES:

O=C(NCC(C)C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C13H18N2O2/c1-9(2)8-14-13(17)11-4-6-12(7-5-11)15-10(3)16/h4-7,9H,8H2,1-3H3,(H,14,17)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.046 kcal/mol

Physical Properties
Molecular Weight: 234.299 g/mol	logS: -2.47121	SlogP: 2.0308	Reactive groups: 0

Topological Properties
Globularity: 0.0254187	Sterimol/B1: 2.32806	Sterimol/B2: 2.41923	Sterimol/B3: 3.58891
Sterimol/B4: 5.51965	Sterimol/L: 16.7652

Surface and Volume Properties
Accessible surface: 488.7	Positive charged surface: 310.891	Negative charged surface: 177.809	Volume: 240.5
Hydrophobic surface: 354.53	Hydrophilic surface: 134.17

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.