MMsINC Database Search


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MMsINC code: MMs00853206

Type: Neutral
Formula: C₁₆H₂₀N₂O₃

SMILES:

O1CCCC1CNC(=O)c1cc(N2CCCC2=O)ccc1

InChI:

InChI=1/C16H20N2O3/c19-15-7-2-8-18(15)13-5-1-4-12(10-13)16(20)17-11-14-6-3-9-21-14/h1,4-5,10,14H,2-3,6-9,11H2,(H,17,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8501 kcal/mol

Physical Properties
Molecular Weight: 288.347 g/mol	logS: -2.55466	SlogP: 1.7222	Reactive groups: 0

Topological Properties
Globularity: 0.0217095	Sterimol/B1: 2.55484	Sterimol/B2: 2.58066	Sterimol/B3: 3.68471
Sterimol/B4: 6.40774	Sterimol/L: 17.9546

Surface and Volume Properties
Accessible surface: 543.674	Positive charged surface: 382.275	Negative charged surface: 161.399	Volume: 283.75
Hydrophobic surface: 455.901	Hydrophilic surface: 87.773

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.