MMsINC Database Search


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MMsINC code: MMs03888522

Type: Ionized
Formula: C₁₁H₂₆N₂O+2

SMILES:

OCC([NH2+]C1CC[NH+](CC1)C)C(C)C

InChI:

InChI=1/C11H24N2O/c1-9(2)11(8-14)12-10-4-6-13(3)7-5-10/h9-12,14H,4-8H2,1-3H3/p+2/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1144 kcal/mol

Physical Properties
Molecular Weight: 202.342 g/mol	logS: -0.28718	SlogP: -1.7562	Reactive groups: 0

Topological Properties
Globularity: 0.139718	Sterimol/B1: 2.29013	Sterimol/B2: 2.8721	Sterimol/B3: 4.66382
Sterimol/B4: 5.77598	Sterimol/L: 13.3241

Surface and Volume Properties
Accessible surface: 452.742	Positive charged surface: 395.695	Negative charged surface: 57.0474	Volume: 233.5
Hydrophobic surface: 317.809	Hydrophilic surface: 134.933

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:

MMs03888521
PUBCHEM-ZINC06884235