MMsINC Database Search


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MMsINC code: MMs00422943

Type: Neutral
Formula: C₁₅H₁₈N₂O₃

SMILES:

O1CC2N(CCC2)C(CC(=O)Nc2ccccc2)C1=O

InChI:

InChI=1/C15H18N2O3/c18-14(16-11-5-2-1-3-6-11)9-13-15(19)20-10-12-7-4-8-17(12)13/h1-3,5-6,12-13H,4,7-10H2,(H,16,18)/t12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8336 kcal/mol

Physical Properties
Molecular Weight: 274.32 g/mol	logS: -2.47617	SlogP: 1.405	Reactive groups: 0

Topological Properties
Globularity: 0.075356	Sterimol/B1: 3.41162	Sterimol/B2: 4.00255	Sterimol/B3: 4.08978
Sterimol/B4: 4.36565	Sterimol/L: 15.6945

Surface and Volume Properties
Accessible surface: 498.254	Positive charged surface: 341.632	Negative charged surface: 156.622	Volume: 262.625
Hydrophobic surface: 414.394	Hydrophilic surface: 83.86

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.