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NCID-ZINC01681987

MMsINC code: MMs02315812

Type: Neutral
Formula: C₈H₁₈N₂O

SMILES:

OCC(CN1CCNCC1)C

InChI:

InChI=1/C8H18N2O/c1-8(7-11)6-10-4-2-9-3-5-10/h8-9,11H,2-7H2,1H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7911 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 158.245 g/mol	logS: 0.39479	SlogP: -0.48	Reactive groups: 0

Topological Properties
Globularity: 0.158024	Sterimol/B1: 2.00093	Sterimol/B2: 3.43015	Sterimol/B3: 4.17589
Sterimol/B4: 4.73635	Sterimol/L: 11.9201

Surface and Volume Properties
Accessible surface: 371.768	Positive charged surface: 328.191	Negative charged surface: 43.5766	Volume: 173.625
Hydrophobic surface: 272.32	Hydrophilic surface: 99.448

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02315813
NCID-ZINC01681987