MMsINC Database Search


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MMsINC code: MMs00050905

Type: Neutral
Formula: C₈H₁₆N₂O₂

SMILES:

O=C(NCCC)C(=O)NCCC

InChI:

InChI=1/C8H16N2O2/c1-3-5-9-7(11)8(12)10-6-4-2/h3-6H2,1-2H3,(H,9,11)(H,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.4691 kcal/mol

Physical Properties
Molecular Weight: 172.228 g/mol	logS: -0.99364	SlogP: 0.0388	Reactive groups: 0

Topological Properties
Globularity: 0.0211126	Sterimol/B1: 2.37503	Sterimol/B2: 2.37584	Sterimol/B3: 3.15922
Sterimol/B4: 3.49882	Sterimol/L: 15.7626

Surface and Volume Properties
Accessible surface: 413.523	Positive charged surface: 305.415	Negative charged surface: 108.107	Volume: 180.25
Hydrophobic surface: 268.627	Hydrophilic surface: 144.896

Pharmacophoric Properties
Hydrogen bond donors: 2	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.