MMsINC Database Search


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

MMsINC code: MMs02550803

Type: Ionized
Formula: C₂₀H₃₁N₂O₂+

SMILES:

O(Cc1ccccc1)C(=O)N(C)C1(CCCCC1)C[NH+]1CCCC1

InChI:

InChI=1/C20H30N2O2/c1-21(19(23)24-16-18-10-4-2-5-11-18)20(12-6-3-7-13-20)17-22-14-8-9-15-22/h2,4-5,10-11H,3,6-9,12-17H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0638 kcal/mol

Physical Properties
Molecular Weight: 331.48 g/mol	logS: -3.39886	SlogP: 2.903	Reactive groups: 0

Topological Properties
Globularity: 0.145299	Sterimol/B1: 2.15748	Sterimol/B2: 5.22718	Sterimol/B3: 5.68021
Sterimol/B4: 6.88342	Sterimol/L: 14.9475

Surface and Volume Properties
Accessible surface: 609.284	Positive charged surface: 461.96	Negative charged surface: 147.324	Volume: 355.25
Hydrophobic surface: 575.265	Hydrophilic surface: 34.019

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

MMs02550802
OAKWOOD-ZINC04289980