MMsINC Database Search


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MMsINC code: MMs00306658

Type: Ionized
Formula: C₁₂H₂₈N₂O+2

SMILES:

OCC([NH2+]C1CC([NH+](CC1C)C)C)CC

InChI:

InChI=1/C12H26N2O/c1-5-11(8-15)13-12-6-10(3)14(4)7-9(12)2/h9-13,15H,5-8H2,1-4H3/p+2/t9-,10-,11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4801 kcal/mol

Physical Properties
Molecular Weight: 216.369 g/mol	logS: -0.61439	SlogP: -1.3677	Reactive groups: 0

Topological Properties
Globularity: 0.171968	Sterimol/B1: 2.47244	Sterimol/B2: 3.0176	Sterimol/B3: 4.63442
Sterimol/B4: 6.34958	Sterimol/L: 12.1833

Surface and Volume Properties
Accessible surface: 460.973	Positive charged surface: 394.951	Negative charged surface: 66.0218	Volume: 249.875
Hydrophobic surface: 335.004	Hydrophilic surface: 125.969

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
Chiral centers: 4

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:

MMs00306657
ASINEX-ZINC04129037