MMsINC Database Search


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MMsINC code: MMs00254520

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

o1cccc1C(=O)Nc1cc(ccc1N1CCCCC1)C(OC)=O

InChI:

InChI=1/C18H20N2O4/c1-23-18(22)13-7-8-15(20-9-3-2-4-10-20)14(12-13)19-17(21)16-6-5-11-24-16/h5-8,11-12H,2-4,9-10H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.431 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -4.16973	SlogP: 3.3088	Reactive groups: 0

Topological Properties
Globularity: 0.0766131	Sterimol/B1: 3.51953	Sterimol/B2: 3.77105	Sterimol/B3: 5.44864
Sterimol/B4: 8.30405	Sterimol/L: 14.6934

Surface and Volume Properties
Accessible surface: 588.856	Positive charged surface: 399.259	Negative charged surface: 189.597	Volume: 313.75
Hydrophobic surface: 498.435	Hydrophilic surface: 90.421

Pharmacophoric Properties
Hydrogen bond donors: 1	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.