MMsINC Database Search


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MMsINC code: MMs00053899

Type: Neutral
Formula: C₈H₁₄N₂O

SMILES:

OCc1nc([nH]c1)CCCC

InChI:

InChI=1/C8H14N2O/c1-2-3-4-8-9-5-7(6-11)10-8/h5,11H,2-4,6H2,1H3,(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.8175 kcal/mol

Physical Properties
Molecular Weight: 154.213 g/mol	logS: -1.13754	SlogP: 1.51097	Reactive groups: 0

Topological Properties
Globularity: 0.0518009	Sterimol/B1: 2.52909	Sterimol/B2: 2.56415	Sterimol/B3: 3.56172
Sterimol/B4: 4.89597	Sterimol/L: 13.4535

Surface and Volume Properties
Accessible surface: 385.117	Positive charged surface: 302.291	Negative charged surface: 82.8262	Volume: 165
Hydrophobic surface: 241.928	Hydrophilic surface: 143.189

Pharmacophoric Properties
Hydrogen bond donors: 3	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.