MMsINC Database Search


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MMsINC code: MMs02684634

Type: Neutral
Formula: C₁₁H₁₄N₂O₂

SMILES:

O=C(Nc1cc(NC(=O)C)ccc1)CC

InChI:

InChI=1/C11H14N2O2/c1-3-11(15)13-10-6-4-5-9(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)=51.0154 kcal/mol

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

Topological Properties
Globularity: 0.0226811	Sterimol/B1: 2.54301	Sterimol/B2: 3.15196	Sterimol/B3: 3.21149
Sterimol/B4: 4.89914	Sterimol/L: 15.3883

Surface and Volume Properties
Accessible surface: 439.039	Positive charged surface: 285.936	Negative charged surface: 153.103	Volume: 205
Hydrophobic surface: 322.271	Hydrophilic surface: 116.768

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.