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PUBCHEM-ZINC05159532

MMsINC code: MMs03215350

Type: Neutral
Formula: C₁₀H₂₂N₂O

SMILES:

O=C(CCCCCNCCCN)C

InChI:

InChI=1/C10H22N2O/c1-10(13)6-3-2-4-8-12-9-5-7-11/h12H,2-9,11H2,1H3

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.33086 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 186.299 g/mol	logS: -0.07655	SlogP: 1.0742	Reactive groups: 1

Topological Properties
Globularity: 0.0221418	Sterimol/B1: 2.36536	Sterimol/B2: 2.44358	Sterimol/B3: 2.50943
Sterimol/B4: 3.56194	Sterimol/L: 18.0302

Surface and Volume Properties
Accessible surface: 487.178	Positive charged surface: 396.04	Negative charged surface: 91.1384	Volume: 212.75
Hydrophobic surface: 362.632	Hydrophilic surface: 124.546

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs03215351
PUBCHEM-ZINC05159532