MMsINC Database Search


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MMsINC code: MMs00115880

Type: Neutral
Formula: C₁₇H₂₀N₂O₃

SMILES:

O=C1N(CCCC(=O)N2CCCCC2)C(=O)c2c1cccc2

InChI:

InChI=1/C17H20N2O3/c20-15(18-10-4-1-5-11-18)9-6-12-19-16(21)13-7-2-3-8-14(13)17(19)22/h2-3,7-8H,1,4-6,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5963 kcal/mol

Physical Properties
Molecular Weight: 300.358 g/mol	logS: -2.83915	SlogP: 2.0753	Reactive groups: 0

Topological Properties
Globularity: 0.0594582	Sterimol/B1: 2.83624	Sterimol/B2: 3.51833	Sterimol/B3: 4.02902
Sterimol/B4: 4.55264	Sterimol/L: 17.7236

Surface and Volume Properties
Accessible surface: 554.118	Positive charged surface: 370.528	Negative charged surface: 183.59	Volume: 292.625
Hydrophobic surface: 448.197	Hydrophilic surface: 105.921

Pharmacophoric Properties
Hydrogen bond donors: 0	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.