MMsINC Database Search


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

PUBCHEM-ZINC05830250

MMsINC code: MMs03405109

Type: Ionized
Formula: C₂₂H₃₁N₂O₂+

SMILES:

O(CC)C(=O)NCC(CC[NH+]1CCCCC1)c1c2c(ccc1)cccc2

InChI:

InChI=1/C22H30N2O2/c1-2-26-22(25)23-17-19(13-16-24-14-6-3-7-15-24)21-12-8-10-18-9-4-5-11-20(18)21/h4-5,8-12,19H,2-3,6-7,13-17H2,1H3,(H,23,25)/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.958 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 355.502 g/mol	logS: -4.57837	SlogP: 3.1284	Reactive groups: 0

Topological Properties
Globularity: 0.146522	Sterimol/B1: 2.91306	Sterimol/B2: 4.15995	Sterimol/B3: 4.65626
Sterimol/B4: 8.63722	Sterimol/L: 17.3886

Surface and Volume Properties
Accessible surface: 663.85	Positive charged surface: 487.694	Negative charged surface: 169.347	Volume: 377.25
Hydrophobic surface: 569.611	Hydrophilic surface: 94.239

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

MMs03405108
PUBCHEM-ZINC05830250