MMsINC Database Search


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MMsINC code: MMs02338965

Type: Neutral
Formula: C₆H₁₄N₂O₂

SMILES:

OC(=O)C(N)(CCCN)C

InChI:

InChI=1/C6H14N2O2/c1-6(8,5(9)10)3-2-4-7/h2-4,7-8H2,1H3,(H,9,10)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.6545 kcal/mol

Physical Properties
Molecular Weight: 146.19 g/mol	logS: 0.30015	SlogP: -0.4727	Reactive groups: 0

Topological Properties
Globularity: 0.17116	Sterimol/B1: 2.12525	Sterimol/B2: 2.53472	Sterimol/B3: 4.30173
Sterimol/B4: 4.7872	Sterimol/L: 11.4895

Surface and Volume Properties
Accessible surface: 343.221	Positive charged surface: 251.438	Negative charged surface: 91.783	Volume: 149.125
Hydrophobic surface: 129.432	Hydrophilic surface: 213.789

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs02338966
NCID-ZINC01712176