MMsINC Database Search


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MMsINC code: MMs02215704

Type: Neutral
Formula: C₁₁H₁₄N₂O₂

SMILES:

O=C(Nc1ccc(NC(=O)C)cc1)CC

InChI:

InChI=1/C11H14N2O2/c1-3-11(15)13-10-6-4-9(5-7-10)12-8(2)14/h4-7H,3H2,1-2H3,(H,12,14)(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5475 kcal/mol

Physical Properties
Molecular Weight: 206.245 g/mol	logS: -2.00555	SlogP: 1.9935	Reactive groups: 0

Topological Properties
Globularity: 0.0339487	Sterimol/B1: 2.4919	Sterimol/B2: 2.94165	Sterimol/B3: 3.40318
Sterimol/B4: 4.73177	Sterimol/L: 15.4134

Surface and Volume Properties
Accessible surface: 437.339	Positive charged surface: 286.164	Negative charged surface: 151.175	Volume: 203.75
Hydrophobic surface: 321.418	Hydrophilic surface: 115.921

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.