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PUBCHEM-ZINC06855176

MMsINC code: MMs03874941

Type: Neutral
Formula: C₉H₂₀N₂O

SMILES:

OCC1N(CCCC1)CCCN

InChI:

InChI=1/C9H20N2O/c10-5-3-7-11-6-2-1-4-9(11)8-12/h9,12H,1-8,10H2/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.6778 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 172.272 g/mol	logS: 0.06683	SlogP: 0.182	Reactive groups: 0

Topological Properties
Globularity: 0.103715	Sterimol/B1: 2.9376	Sterimol/B2: 3.10767	Sterimol/B3: 3.34258
Sterimol/B4: 5.84713	Sterimol/L: 12.12

Surface and Volume Properties
Accessible surface: 399.454	Positive charged surface: 347.092	Negative charged surface: 52.3619	Volume: 188.75
Hydrophobic surface: 287.657	Hydrophilic surface: 111.797

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

MMs03874942
PUBCHEM-ZINC06855176