MMsINC Database Search


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

MMsINC code: MMs00397697

Type: Ionized
Formula: C₁₄H₂₈N₃O+

SMILES:

O=C(NC1CCCCC1)C(N1CC[NH+](CC1)C)C

InChI:

InChI=1/C14H27N3O/c1-12(17-10-8-16(2)9-11-17)14(18)15-13-6-4-3-5-7-13/h12-13H,3-11H2,1-2H3,(H,15,18)/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1778 kcal/mol

Physical Properties
Molecular Weight: 254.398 g/mol	logS: -1.48169	SlogP: -0.3459	Reactive groups: 0

Topological Properties
Globularity: 0.0803712	Sterimol/B1: 1.969	Sterimol/B2: 2.89267	Sterimol/B3: 4.62656
Sterimol/B4: 5.70448	Sterimol/L: 16.582

Surface and Volume Properties
Accessible surface: 526.096	Positive charged surface: 459.061	Negative charged surface: 67.0355	Volume: 279.5
Hydrophobic surface: 429.528	Hydrophilic surface: 96.568

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

MMs00397696
ASINEX-ZINC04895328