MMsINC Database Search


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

MMsINC code: MMs02641329

Type: Ionized
Formula: C₁₅H₂₈N₃O₂+

SMILES:

O=C1N(C(C)C)C(CC1)C(=O)NCC[NH+]1CCCCC1

InChI:

InChI=1/C15H27N3O2/c1-12(2)18-13(6-7-14(18)19)15(20)16-8-11-17-9-4-3-5-10-17/h12-13H,3-11H2,1-2H3,(H,16,20)/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6554 kcal/mol

Physical Properties
Molecular Weight: 282.408 g/mol	logS: -1.34429	SlogP: -0.4292	Reactive groups: 0

Topological Properties
Globularity: 0.0889258	Sterimol/B1: 2.89207	Sterimol/B2: 3.26873	Sterimol/B3: 4.71342
Sterimol/B4: 6.07922	Sterimol/L: 15.795

Surface and Volume Properties
Accessible surface: 551.258	Positive charged surface: 435.013	Negative charged surface: 116.244	Volume: 300.75
Hydrophobic surface: 432.265	Hydrophilic surface: 118.993

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:

MMs02641328
PUBCHEM-ZINC00218371