MMsINC Database Search


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MMsINC code: MMs02307020

Type: Ionized
Formula: C₁₂H₂₉N₃O₃+2

SMILES:

OCC[NH+]1CCN(CC1)CC[NH+](CCO)CCO

InChI:

InChI=1/C12H27N3O3/c16-10-7-14-4-1-13(2-5-14)3-6-15(8-11-17)9-12-18/h16-18H,1-12H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5503 kcal/mol

Physical Properties
Molecular Weight: 263.382 g/mol	logS: 1.22335	SlogP: -4.9513	Reactive groups: 0

Topological Properties
Globularity: 0.101815	Sterimol/B1: 2.3672	Sterimol/B2: 4.20566	Sterimol/B3: 4.70861
Sterimol/B4: 5.0792	Sterimol/L: 15.1908

Surface and Volume Properties
Accessible surface: 533.798	Positive charged surface: 505.684	Negative charged surface: 28.1142	Volume: 278.5
Hydrophobic surface: 377.722	Hydrophilic surface: 156.076

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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: 0

search links for this molecule:

Parent related molecule:

MMs02307019
NCID-ZINC01671023