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NCID-ZINC01641425

MMsINC code: MMs02283408

Type: Neutral
Formula: C₈H₁₈N₂O

SMILES:

OC1CCCCC1NCCN

InChI:

InChI=1/C8H18N2O/c9-5-6-10-7-3-1-2-4-8(7)11/h7-8,10-11H,1-6,9H2/t7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.6535 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 158.245 g/mol	logS: 0.19778	SlogP: -0.1618	Reactive groups: 0

Topological Properties
Globularity: 0.0959453	Sterimol/B1: 2.45209	Sterimol/B2: 2.70751	Sterimol/B3: 3.20398
Sterimol/B4: 6.07756	Sterimol/L: 12.3335

Surface and Volume Properties
Accessible surface: 378.432	Positive charged surface: 314.844	Negative charged surface: 63.5883	Volume: 172.75
Hydrophobic surface: 251.125	Hydrophilic surface: 127.307

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02283409
NCID-ZINC01641425