MMsINC Database Search


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

ENAMINE-ZINC05603005

MMsINC code: MMs01626659

Type: Ionized
Formula: C₂₆H₂₉N₂O₂+

SMILES:

O1CC[NH+](CC1)C(C(NC(=O)c1ccc(cc1)-c1ccccc1)C)c1ccccc1

InChI:

InChI=1/C26H28N2O2/c1-20(25(23-10-6-3-7-11-23)28-16-18-30-19-17-28)27-26(29)24-14-12-22(13-15-24)21-8-4-2-5-9-21/h2-15,20,25H,16-19H2,1H3,(H,27,29)/p+1/t20-,25-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.874 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 401.53 g/mol	logS: -6.21748	SlogP: 3.2238	Reactive groups: 0

Topological Properties
Globularity: 0.123178	Sterimol/B1: 2.386	Sterimol/B2: 4.26651	Sterimol/B3: 7.02734
Sterimol/B4: 7.51616	Sterimol/L: 17.5641

Surface and Volume Properties
Accessible surface: 690.953	Positive charged surface: 460.056	Negative charged surface: 226.07	Volume: 420
Hydrophobic surface: 636.968	Hydrophilic surface: 53.985

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs01626658
ENAMINE-ZINC05603005