MMsINC Database Search


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MMsINC code: MMs00053399

Type: Neutral
Formula: C₁₆H₂₀N₂O₃

SMILES:

O(C(=O)C(NC(=O)C)CCc1c2c([nH]c1)cccc2)CC

InChI:

InChI=1/C16H20N2O3/c1-3-21-16(20)15(18-11(2)19)9-8-12-10-17-14-7-5-4-6-13(12)14/h4-7,10,15,17H,3,8-9H2,1-2H3,(H,18,19)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4613 kcal/mol

Physical Properties
Molecular Weight: 288.347 g/mol	logS: -2.82689	SlogP: 2.16827	Reactive groups: 0

Topological Properties
Globularity: 0.0820384	Sterimol/B1: 2.01992	Sterimol/B2: 2.80019	Sterimol/B3: 3.76253
Sterimol/B4: 9.9689	Sterimol/L: 13.7448

Surface and Volume Properties
Accessible surface: 558.676	Positive charged surface: 363.898	Negative charged surface: 190.05	Volume: 287.375
Hydrophobic surface: 423.552	Hydrophilic surface: 135.124

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