MMsINC Database Search


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MMsINC code: MMs01989815

Type: Neutral
Formula: C₁₄H₁₈N₂O₃

SMILES:

OC(=O)CN1CCN(CC1)C(=O)c1cc(ccc1)C

InChI:

InChI=1/C14H18N2O3/c1-11-3-2-4-12(9-11)14(19)16-7-5-15(6-8-16)10-13(17)18/h2-4,9H,5-8,10H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1289 kcal/mol

Physical Properties
Molecular Weight: 262.309 g/mol	logS: -1.94151	SlogP: 0.83742	Reactive groups: 0

Topological Properties
Globularity: 0.0804067	Sterimol/B1: 2.23773	Sterimol/B2: 3.01367	Sterimol/B3: 3.88778
Sterimol/B4: 6.64074	Sterimol/L: 15.3177

Surface and Volume Properties
Accessible surface: 489.833	Positive charged surface: 333.723	Negative charged surface: 156.11	Volume: 254
Hydrophobic surface: 360.724	Hydrophilic surface: 129.109

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.