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OAKWOOD-ZINC02146689

MMsINC code: MMs02543318

Type: Neutral
Formula: C₇H₁₆N₂O

SMILES:

O1CCN(CC1)CC(N)C

InChI:

InChI=1/C7H16N2O/c1-7(8)6-9-2-4-10-5-3-9/h7H,2-6,8H2,1H3/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2928 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 144.218 g/mol	logS: 0.20152	SlogP: -0.3342	Reactive groups: 0

Topological Properties
Globularity: 0.169239	Sterimol/B1: 2.78643	Sterimol/B2: 3.47879	Sterimol/B3: 3.85655
Sterimol/B4: 4.0261	Sterimol/L: 10.6087

Surface and Volume Properties
Accessible surface: 348.104	Positive charged surface: 304.154	Negative charged surface: 43.9505	Volume: 156.25
Hydrophobic surface: 259.735	Hydrophilic surface: 88.369

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02543319
OAKWOOD-ZINC02146689