MMsINC Database Search


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MMsINC code: MMs00084124

Type: Neutral
Formula: C₁₆H₁₈N₂O₃

SMILES:

O=C1N(C(C(=O)NC2CCCC2)C)C(=O)c2c1cccc2

InChI:

InChI=1/C16H18N2O3/c1-10(14(19)17-11-6-2-3-7-11)18-15(20)12-8-4-5-9-13(12)16(18)21/h4-5,8-11H,2-3,6-7H2,1H3,(H,17,19)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3093 kcal/mol

Physical Properties
Molecular Weight: 286.331 g/mol	logS: -3.39043	SlogP: 1.7299	Reactive groups: 0

Topological Properties
Globularity: 0.0940491	Sterimol/B1: 2.03458	Sterimol/B2: 3.77238	Sterimol/B3: 4.6036
Sterimol/B4: 6.3425	Sterimol/L: 16.0187

Surface and Volume Properties
Accessible surface: 524.345	Positive charged surface: 329.584	Negative charged surface: 194.761	Volume: 275.125
Hydrophobic surface: 413.254	Hydrophilic surface: 111.091

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

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.