MMsINC Database Search


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MMsINC code: MMs02318711

Type: Ionized
Formula: C₈H₂₂N₂O+2

SMILES:

OC(CC[NH+](CC)CC)C[NH3+]

InChI:

InChI=1/C8H20N2O/c1-3-10(4-2)6-5-8(11)7-9/h8,11H,3-7,9H2,1-2H3/p+2/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.6667 kcal/mol

Physical Properties
Molecular Weight: 162.277 g/mol	logS: 0.21534	SlogP: -2.096	Reactive groups: 0

Topological Properties
Globularity: 0.0939327	Sterimol/B1: 2.4735	Sterimol/B2: 2.78132	Sterimol/B3: 3.57118
Sterimol/B4: 6.43926	Sterimol/L: 12.081

Surface and Volume Properties
Accessible surface: 417.671	Positive charged surface: 358.149	Negative charged surface: 59.5221	Volume: 192.5
Hydrophobic surface: 246.973	Hydrophilic surface: 170.698

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:

MMs02318710
NCID-ZINC01685546