MMsINC Database Search


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MMsINC code: MMs02522014

Type: Neutral
Formula: C₁₅H₂₀N₂O₃

SMILES:

O1CCCC1C(NC(=O)Nc1cc(ccc1)C(=O)C)C

InChI:

InChI=1/C15H20N2O3/c1-10(14-7-4-8-20-14)16-15(19)17-13-6-3-5-12(9-13)11(2)18/h3,5-6,9-10,14H,4,7-8H2,1-2H3,(H2,16,17,19)/t10-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9572 kcal/mol

Physical Properties
Molecular Weight: 276.336 g/mol	logS: -2.76269	SlogP: 2.5782	Reactive groups: 0

Topological Properties
Globularity: 0.0375195	Sterimol/B1: 2.29156	Sterimol/B2: 2.54595	Sterimol/B3: 4.24997
Sterimol/B4: 7.23076	Sterimol/L: 16.0469

Surface and Volume Properties
Accessible surface: 530.664	Positive charged surface: 357.921	Negative charged surface: 172.743	Volume: 271.5
Hydrophobic surface: 414.903	Hydrophilic surface: 115.761

Pharmacophoric Properties
Hydrogen bond donors: 2	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.