MMsINC Database Search


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MMsINC code: MMs01242682

Type: Neutral
Formula: C₈H₁₈N₂O

SMILES:

OCCN1CC(NCC1C)C

InChI:

InChI=1/C8H18N2O/c1-7-6-10(3-4-11)8(2)5-9-7/h7-9,11H,3-6H2,1-2H3/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8447 kcal/mol

Physical Properties
Molecular Weight: 158.245 g/mol	logS: 0.14391	SlogP: -0.3391	Reactive groups: 0

Topological Properties
Globularity: 0.2453	Sterimol/B1: 2.11813	Sterimol/B2: 2.56859	Sterimol/B3: 4.77719
Sterimol/B4: 5.43008	Sterimol/L: 10.8367

Surface and Volume Properties
Accessible surface: 362.673	Positive charged surface: 301.559	Negative charged surface: 61.1136	Volume: 173.375
Hydrophobic surface: 250.197	Hydrophilic surface: 112.476

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01242683
ENAMINE-ZINC01561647