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NCID-ZINC01690982

MMsINC code: MMs02323154

Type: Neutral
Formula: C₈H₁₈N₂O₂

SMILES:

O(CC)C(=O)NCCCN(C)C

InChI:

InChI=1/C8H18N2O2/c1-4-12-8(11)9-6-5-7-10(2)3/h4-7H2,1-3H3,(H,9,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.17082 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 174.244 g/mol	logS: -0.2668	SlogP: 0.6842	Reactive groups: 0

Topological Properties
Globularity: 0.03081	Sterimol/B1: 2.66403	Sterimol/B2: 2.931	Sterimol/B3: 3.10439
Sterimol/B4: 3.8042	Sterimol/L: 15.625

Surface and Volume Properties
Accessible surface: 426.536	Positive charged surface: 365.609	Negative charged surface: 60.9268	Volume: 186.625
Hydrophobic surface: 334.139	Hydrophilic surface: 92.397

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02323155
NCID-ZINC01690982