MMsINC Database Search


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MMsINC code: MMs01161962

Type: Neutral
Formula: C₁₃H₁₈N₂O₂

SMILES:

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

InChI:

InChI=1/C13H18N2O2/c1-4-17-12-7-5-11(6-8-12)9-14-15-13(16)10(2)3/h5-10H,4H2,1-3H3,(H,15,16)/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1847 kcal/mol

Physical Properties
Molecular Weight: 234.299 g/mol	logS: -2.55874	SlogP: 2.1914	Reactive groups: 0

Topological Properties
Globularity: 0.0173153	Sterimol/B1: 2.7151	Sterimol/B2: 2.9064	Sterimol/B3: 3.11057
Sterimol/B4: 5.63982	Sterimol/L: 17.2964

Surface and Volume Properties
Accessible surface: 510.938	Positive charged surface: 344.707	Negative charged surface: 166.231	Volume: 245.5
Hydrophobic surface: 370.708	Hydrophilic surface: 140.23

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.