MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00754326

Type: Ionized
Formula: C₁₆H₃₃N₃O+2

SMILES:

O=C(N(CC)CC)C1CCC[NH+](C1)C1CC[NH+](CC1)C

InChI:

InChI=1/C16H31N3O/c1-4-18(5-2)16(20)14-7-6-10-19(13-14)15-8-11-17(3)12-9-15/h14-15H,4-13H2,1-3H3/p+2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8905 kcal/mol

Physical Properties
Molecular Weight: 283.46 g/mol	logS: -0.91978	SlogP: -1.1732	Reactive groups: 0

Topological Properties
Globularity: 0.0509048	Sterimol/B1: 2.18668	Sterimol/B2: 3.17465	Sterimol/B3: 3.35526
Sterimol/B4: 8.09421	Sterimol/L: 16.368

Surface and Volume Properties
Accessible surface: 565.517	Positive charged surface: 486.344	Negative charged surface: 79.1736	Volume: 318.625
Hydrophobic surface: 445.47	Hydrophilic surface: 120.047

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00754325
CHEMBRIDGE-ZINC03683516