MMsINC Database Search


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

MMsINC code: MMs02852644

Type: Ionized
Formula: C₁₅H₂₅N₂O₂+

SMILES:

O(C(C)c1ccccc1)C(=O)NCC[NH+](CC)CC

InChI:

InChI=1/C15H24N2O2/c1-4-17(5-2)12-11-16-15(18)19-13(3)14-9-7-6-8-10-14/h6-10,13H,4-5,11-12H2,1-3H3,(H,16,18)/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.5976 kcal/mol

Physical Properties
Molecular Weight: 265.377 g/mol	logS: -2.46296	SlogP: 1.494	Reactive groups: 0

Topological Properties
Globularity: 0.0680795	Sterimol/B1: 2.27138	Sterimol/B2: 3.43859	Sterimol/B3: 4.02121
Sterimol/B4: 7.01233	Sterimol/L: 16.5922

Surface and Volume Properties
Accessible surface: 573.227	Positive charged surface: 407.457	Negative charged surface: 165.77	Volume: 291.125
Hydrophobic surface: 444.12	Hydrophilic surface: 129.107

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:

MMs02852643
PUBCHEM-ZINC02016725