MMsINC Database Search


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MMsINC code: MMs03235062

Type: Neutral
Formula: C₂₀H₁₉NO₃

SMILES:

O=C1c2c(cccc2NC(=O)CCCCC)C(=O)c2c1cccc2

InChI:

InChI=1/C20H19NO3/c1-2-3-4-12-17(22)21-16-11-7-10-15-18(16)20(24)14-9-6-5-8-13(14)19(15)23/h5-11H,2-4,12H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5168 kcal/mol

Physical Properties
Molecular Weight: 321.376 g/mol	logS: -5.84188	SlogP: 3.9808	Reactive groups: 0

Topological Properties
Globularity: 0.0154002	Sterimol/B1: 2.69961	Sterimol/B2: 3.12408	Sterimol/B3: 4.33679
Sterimol/B4: 7.19878	Sterimol/L: 18.7771

Surface and Volume Properties
Accessible surface: 580.645	Positive charged surface: 364.834	Negative charged surface: 215.811	Volume: 312.5
Hydrophobic surface: 460.514	Hydrophilic surface: 120.131

Pharmacophoric Properties
Hydrogen bond donors: 1	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.