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NCID-ZINC01706703

MMsINC code: MMs02335141

Type: Neutral
Formula: C₆H₁₄N₂O

SMILES:

O=C(N)CCCCCN

InChI:

InChI=1/C6H14N2O/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H2,8,9)

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-3.96631 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 130.191 g/mol	logS: -0.04769	SlogP: -0.0092	Reactive groups: 0

Topological Properties
Globularity: 0.0420668	Sterimol/B1: 2.20212	Sterimol/B2: 2.46507	Sterimol/B3: 2.51945
Sterimol/B4: 3.84056	Sterimol/L: 12.8918

Surface and Volume Properties
Accessible surface: 342.891	Positive charged surface: 275.633	Negative charged surface: 67.2579	Volume: 139.625
Hydrophobic surface: 170.131	Hydrophilic surface: 172.76

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02335142
NCID-ZINC01706703