MMsINC Database Search


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MMsINC code: MMs00267242

Type: Neutral
Formula: C₁₆H₂₀N₂O₃

SMILES:

OC=1c2c(NC(=O)C=1C(=O)NCCCCCC)cccc2

InChI:

InChI=1/C16H20N2O3/c1-2-3-4-7-10-17-15(20)13-14(19)11-8-5-6-9-12(11)18-16(13)21/h5-6,8-9H,2-4,7,10H2,1H3,(H,17,20)(H2,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3144 kcal/mol

Physical Properties
Molecular Weight: 288.347 g/mol	logS: -4.14607	SlogP: 2.6043	Reactive groups: 0

Topological Properties
Globularity: 0.0412454	Sterimol/B1: 2.49101	Sterimol/B2: 3.46265	Sterimol/B3: 4.85616
Sterimol/B4: 5.46662	Sterimol/L: 19.1965

Surface and Volume Properties
Accessible surface: 560.983	Positive charged surface: 376.184	Negative charged surface: 184.8	Volume: 284.5
Hydrophobic surface: 397.094	Hydrophilic surface: 163.889

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.