MMsINC Database Search


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MMsINC code: MMs03874942

Type: Ionized
Formula: C₉H₂₂N₂O+2

SMILES:

OCC1[NH+](CCCC1)CCC[NH3+]

InChI:

InChI=1/C9H20N2O/c10-5-3-7-11-6-2-1-4-9(11)8-12/h9,12H,1-8,10H2/p+2/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.7993 kcal/mol

Physical Properties
Molecular Weight: 174.288 g/mol	logS: 0.11561	SlogP: -1.9519	Reactive groups: 0

Topological Properties
Globularity: 0.113448	Sterimol/B1: 3.11961	Sterimol/B2: 3.15719	Sterimol/B3: 3.41177
Sterimol/B4: 5.39756	Sterimol/L: 12.3922

Surface and Volume Properties
Accessible surface: 408.98	Positive charged surface: 379.383	Negative charged surface: 29.5971	Volume: 196.625
Hydrophobic surface: 275.852	Hydrophilic surface: 133.128

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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

search links for this molecule:

Parent related molecule:

MMs03874941
PUBCHEM-ZINC06855176