MMsINC Database Search


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MMsINC code: MMs00418385

Type: Ionized
Formula: C₁₆H₃₄N₃O+

SMILES:

O=C(N1C(CCCC1C)C)C(NCC[NH+](CC)CC)C

InChI:

InChI=1/C16H33N3O/c1-6-18(7-2)12-11-17-15(5)16(20)19-13(3)9-8-10-14(19)4/h13-15,17H,6-12H2,1-5H3/p+1/t13-,14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4769 kcal/mol

Physical Properties
Molecular Weight: 284.468 g/mol	logS: -1.68776	SlogP: 0.6787	Reactive groups: 0

Topological Properties
Globularity: 0.186833	Sterimol/B1: 2.7781	Sterimol/B2: 3.19998	Sterimol/B3: 6.64424
Sterimol/B4: 6.88933	Sterimol/L: 14.1857

Surface and Volume Properties
Accessible surface: 593.998	Positive charged surface: 465.861	Negative charged surface: 128.137	Volume: 329.625
Hydrophobic surface: 459.034	Hydrophilic surface: 134.964

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs00418384
ASINEX-ZINC04969368