MMsINC Database Search


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MMsINC code: MMs00060419

Type: Neutral
Formula: C₁₁H₁₄N₂O₂

SMILES:

O1CCN(CC1)C(=O)c1ccc(N)cc1

InChI:

InChI=1/C11H14N2O2/c12-10-3-1-9(2-4-10)11(14)13-5-7-15-8-6-13/h1-4H,5-8,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8689 kcal/mol

Physical Properties
Molecular Weight: 206.245 g/mol	logS: -1.43738	SlogP: 0.7412	Reactive groups: 0

Topological Properties
Globularity: 0.101042	Sterimol/B1: 2.51506	Sterimol/B2: 3.03769	Sterimol/B3: 3.44802
Sterimol/B4: 5.54642	Sterimol/L: 13.0061

Surface and Volume Properties
Accessible surface: 411.007	Positive charged surface: 299.378	Negative charged surface: 111.629	Volume: 200
Hydrophobic surface: 303.235	Hydrophilic surface: 107.772

Pharmacophoric Properties
Hydrogen bond donors: 1	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.