MMsINC Database Search


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MMsINC code: MMs00261553

Type: Neutral
Formula: C₁₃H₁₈N₂O₂

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8118 kcal/mol

Physical Properties
Molecular Weight: 234.299 g/mol	logS: -2.87219	SlogP: 2.3355	Reactive groups: 0

Topological Properties
Globularity: 0.0100525	Sterimol/B1: 2.3754	Sterimol/B2: 2.51282	Sterimol/B3: 3.13535
Sterimol/B4: 5.71986	Sterimol/L: 18.1781

Surface and Volume Properties
Accessible surface: 520.721	Positive charged surface: 348.924	Negative charged surface: 171.798	Volume: 244
Hydrophobic surface: 401.394	Hydrophilic surface: 119.327

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.