MMsINC Database Search


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MMsINC code: MMs00077613

Type: Neutral
Formula: C₁₆H₂₀N₂O₃

SMILES:

O(C(=O)c1[nH]c2c(cc(cc2)C)c1NC(=O)CCC)CC

InChI:

InChI=1/C16H20N2O3/c1-4-6-13(19)18-14-11-9-10(3)7-8-12(11)17-15(14)16(20)21-5-2/h7-9,17H,4-6H2,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2845 kcal/mol

Physical Properties
Molecular Weight: 288.347 g/mol	logS: -3.937	SlogP: 3.39162	Reactive groups: 0

Topological Properties
Globularity: 0.0405328	Sterimol/B1: 2.34763	Sterimol/B2: 2.87372	Sterimol/B3: 3.07352
Sterimol/B4: 10.8836	Sterimol/L: 14.6966

Surface and Volume Properties
Accessible surface: 572.035	Positive charged surface: 386.798	Negative charged surface: 181.433	Volume: 285.375
Hydrophobic surface: 430.586	Hydrophilic surface: 141.449

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