MMsINC Database Search


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MMsINC code: MMs03765481

Type: Neutral
Formula: C₈H₂₂N₂O₂+2

SMILES:

OCC([NH2+]CC[NH2+]C(CO)C)C

InChI:

InChI=1/C8H20N2O2/c1-7(5-11)9-3-4-10-8(2)6-12/h7-12H,3-6H2,1-2H3/p+2/t7-,8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5706 kcal/mol

Physical Properties
Molecular Weight: 178.276 g/mol	logS: 0.67502	SlogP: -3.1252	Reactive groups: 0

Topological Properties
Globularity: 0.0636929	Sterimol/B1: 2.26033	Sterimol/B2: 2.84725	Sterimol/B3: 3.42224
Sterimol/B4: 5.42087	Sterimol/L: 13.4405

Surface and Volume Properties
Accessible surface: 430.198	Positive charged surface: 373.947	Negative charged surface: 56.2509	Volume: 199.125
Hydrophobic surface: 268.531	Hydrophilic surface: 161.667

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
Chiral centers: 2

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: no related molecules available.