MMsINC Database Search


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MMsINC code: MMs03030855

Type: Neutral
Formula: C₈H₁₄N₂O₂

SMILES:

O=C1N(CCNC1=O)CCCC

InChI:

InChI=1/C8H14N2O2/c1-2-3-5-10-6-4-9-7(11)8(10)12/h2-6H2,1H3,(H,9,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4112 kcal/mol

Physical Properties
Molecular Weight: 170.212 g/mol	logS: -1.02273	SlogP: -0.2551	Reactive groups: 0

Topological Properties
Globularity: 0.0890482	Sterimol/B1: 2.27442	Sterimol/B2: 3.55856	Sterimol/B3: 3.81266
Sterimol/B4: 4.19911	Sterimol/L: 12.237

Surface and Volume Properties
Accessible surface: 377.212	Positive charged surface: 280.502	Negative charged surface: 96.7095	Volume: 169.25
Hydrophobic surface: 239.117	Hydrophilic surface: 138.095

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.