MMsINC Database Search


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MMsINC code: MMs00607242

Type: Neutral
Formula: C₁₄H₁₈N₂O₃

SMILES:

O1CCN(CC1)C(=O)c1ccc(NC(=O)CC)cc1

InChI:

InChI=1/C14H18N2O3/c1-2-13(17)15-12-5-3-11(4-6-12)14(18)16-7-9-19-10-8-16/h3-6H,2,7-10H2,1H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2077 kcal/mol

Physical Properties
Molecular Weight: 262.309 g/mol	logS: -2.12772	SlogP: 1.5075	Reactive groups: 0

Topological Properties
Globularity: 0.0616008	Sterimol/B1: 2.55803	Sterimol/B2: 3.79202	Sterimol/B3: 4.22773
Sterimol/B4: 4.25707	Sterimol/L: 16.7126

Surface and Volume Properties
Accessible surface: 503.301	Positive charged surface: 365.49	Negative charged surface: 137.811	Volume: 252.625
Hydrophobic surface: 390.48	Hydrophilic surface: 112.821

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.