MMsINC Database Search


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MMsINC code: MMs00621943

Type: Neutral
Formula: C₁₁H₁₄N₂O₂

SMILES:

O=C(Nc1ccccc1NC(=O)C)CC

InChI:

InChI=1/C11H14N2O2/c1-3-11(15)13-10-7-5-4-6-9(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)=58.0372 kcal/mol

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

Topological Properties
Globularity: 0.0273712	Sterimol/B1: 2.54719	Sterimol/B2: 2.9747	Sterimol/B3: 3.82272
Sterimol/B4: 6.40196	Sterimol/L: 12.7465

Surface and Volume Properties
Accessible surface: 437.956	Positive charged surface: 279.683	Negative charged surface: 158.273	Volume: 203.625
Hydrophobic surface: 336.435	Hydrophilic surface: 101.521

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.