MMsINC Database Search


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

MMsINC code: MMs00418333

Type: Ionized
Formula: C₁₃H₂₈N₃O+

SMILES:

O=C(N1CCC(CC1)C)C(NCC[NH+](C)C)C

InChI:

InChI=1/C13H27N3O/c1-11-5-8-16(9-6-11)13(17)12(2)14-7-10-15(3)4/h11-12,14H,5-10H2,1-4H3/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.643 kcal/mol

Physical Properties
Molecular Weight: 242.387 g/mol	logS: -0.89414	SlogP: -0.6325	Reactive groups: 0

Topological Properties
Globularity: 0.0965913	Sterimol/B1: 2.19429	Sterimol/B2: 2.91345	Sterimol/B3: 4.73423
Sterimol/B4: 7.69986	Sterimol/L: 14.4591

Surface and Volume Properties
Accessible surface: 529.694	Positive charged surface: 457.12	Negative charged surface: 72.5743	Volume: 274.75
Hydrophobic surface: 397.003	Hydrophilic surface: 132.691

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:

MMs00418332
ASINEX-ZINC04969321