MMsINC Database Search


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MMsINC code: MMs00695434

Type: Neutral
Formula: C₁₃H₁₈N₂O₂

SMILES:

O=C(NCC(=O)NC(CC)C)c1ccccc1

InChI:

InChI=1/C13H18N2O2/c1-3-10(2)15-12(16)9-14-13(17)11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3,(H,14,17)(H,15,16)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1744 kcal/mol

Physical Properties
Molecular Weight: 234.299 g/mol	logS: -2.55977	SlogP: 1.3311	Reactive groups: 0

Topological Properties
Globularity: 0.0528076	Sterimol/B1: 2.34563	Sterimol/B2: 2.82775	Sterimol/B3: 4.96886
Sterimol/B4: 5.04526	Sterimol/L: 15.6867

Surface and Volume Properties
Accessible surface: 492.571	Positive charged surface: 314.949	Negative charged surface: 177.622	Volume: 242.125
Hydrophobic surface: 364.43	Hydrophilic surface: 128.141

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.