MMsINC Database Search


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MMsINC code: MMs02137775

Type: Ionized
Formula: C₁₂H₂₂N₂O₂+2

SMILES:

Oc1cc(C[NH+](C)C)c(O)cc1C[NH+](C)C

InChI:

InChI=1/C12H20N2O2/c1-13(2)7-9-5-12(16)10(6-11(9)15)8-14(3)4/h5-6,15-16H,7-8H2,1-4H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.6026 kcal/mol

Physical Properties
Molecular Weight: 226.32 g/mol	logS: -0.3551	SlogP: -1.0804	Reactive groups: 0

Topological Properties
Globularity: 0.099869	Sterimol/B1: 2.83195	Sterimol/B2: 3.26026	Sterimol/B3: 3.55622
Sterimol/B4: 5.733	Sterimol/L: 14.099

Surface and Volume Properties
Accessible surface: 469.664	Positive charged surface: 426.236	Negative charged surface: 43.4282	Volume: 243.375
Hydrophobic surface: 304.011	Hydrophilic surface: 165.653

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs02137774
MAYBRIDGE-ZINC00133303