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ALFAAESAR-ZINC01730675

MMsINC code: MMs00022096

Type: Neutral
Formula: C₇H₁₆N₂O₂

SMILES:

O(C(=O)C(N)CCCCN)C

InChI:

InChI=1/C7H16N2O2/c1-11-7(10)6(9)4-2-3-5-8/h6H,2-5,8-9H2,1H3/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.0372 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 160.217 g/mol	logS: 0.01326	SlogP: -0.3843	Reactive groups: 0

Topological Properties
Globularity: 0.0544246	Sterimol/B1: 2.35397	Sterimol/B2: 2.86289	Sterimol/B3: 2.99709
Sterimol/B4: 5.41613	Sterimol/L: 13.5911

Surface and Volume Properties
Accessible surface: 394.895	Positive charged surface: 324.628	Negative charged surface: 70.2668	Volume: 167.625
Hydrophobic surface: 238.335	Hydrophilic surface: 156.56

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

MMs00022097
ALFAAESAR-ZINC01730675