MMsINC Database Search


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MMsINC code: MMs01443882

Type: Neutral
Formula: C₁₆H₂₉N₃O₃+2

SMILES:

o1cccc1C([NH+]1CCCCC1)C[NH2+]CC(=O)NCCOC

InChI:

InChI=1/C16H27N3O3/c1-21-11-7-18-16(20)13-17-12-14(15-6-5-10-22-15)19-8-3-2-4-9-19/h5-6,10,14,17H,2-4,7-9,11-13H2,1H3,(H,18,20)/p+2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3748 kcal/mol

Physical Properties
Molecular Weight: 311.426 g/mol	logS: -1.79542	SlogP: -1.189	Reactive groups: 0

Topological Properties
Globularity: 0.0976909	Sterimol/B1: 2.58505	Sterimol/B2: 4.88311	Sterimol/B3: 5.09264
Sterimol/B4: 6.09683	Sterimol/L: 16.6939

Surface and Volume Properties
Accessible surface: 621.099	Positive charged surface: 502.223	Negative charged surface: 118.876	Volume: 329.125
Hydrophobic surface: 532.344	Hydrophilic surface: 88.755

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules

MMs01443883
ENAMINE-ZINC03440663