MMsINC Database Search


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

MMsINC code: MMs00754338

Type: Ionized
Formula: C₁₃H₂₇N₃O+2

SMILES:

O=C(N1CC[NH+](CC1)C1CC[NH+](CC1)CC)C

InChI:

InChI=1/C13H25N3O/c1-3-14-6-4-13(5-7-14)16-10-8-15(9-11-16)12(2)17/h13H,3-11H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0747 kcal/mol

Physical Properties
Molecular Weight: 241.379 g/mol	logS: -0.43991	SlogP: -2.1994	Reactive groups: 0

Topological Properties
Globularity: 0.0520925	Sterimol/B1: 2.98601	Sterimol/B2: 3.43062	Sterimol/B3: 3.52487
Sterimol/B4: 4.31759	Sterimol/L: 16.6236

Surface and Volume Properties
Accessible surface: 493.255	Positive charged surface: 412.562	Negative charged surface: 80.6931	Volume: 265.125
Hydrophobic surface: 389.625	Hydrophilic surface: 103.63

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1

search links for this molecule:

Parent related molecule:

MMs00754337
CHEMBRIDGE-ZINC03683551