MMsINC Database Search


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MMsINC code: MMs02303525

Type: Ionized
Formula: C₁₁H₂₈N₂O+2

SMILES:

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

InChI:

InChI=1/C11H26N2O/c1-5-12(6-2)9-11(14)10-13(7-3)8-4/h11,14H,5-10H2,1-4H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9744 kcal/mol

Physical Properties
Molecular Weight: 204.358 g/mol	logS: -0.44384	SlogP: -1.8033	Reactive groups: 0

Topological Properties
Globularity: 0.106202	Sterimol/B1: 2.21053	Sterimol/B2: 3.35393	Sterimol/B3: 3.51784
Sterimol/B4: 6.56962	Sterimol/L: 13.0462

Surface and Volume Properties
Accessible surface: 478.863	Positive charged surface: 394.487	Negative charged surface: 84.3759	Volume: 247.375
Hydrophobic surface: 345.713	Hydrophilic surface: 133.15

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

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:

MMs02303524
NCID-ZINC01667349