MMsINC Database Search


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

ENAMINE-ZINC06841423

MMsINC code: MMs01702900

Type: Tautomer
Formula: C₂₀H₂₆N₂O₃

SMILES:

o1cccc1C(N1CCCCC1)CNC(=O)c1ccccc1OCC

InChI:

InChI=1/C20H26N2O3/c1-2-24-18-10-5-4-9-16(18)20(23)21-15-17(19-11-8-14-25-19)22-12-6-3-7-13-22/h4-5,8-11,14,17H,2-3,6-7,12-13,15H2,1H3,(H,21,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3076 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 342.439 g/mol	logS: -4.08011	SlogP: 3.7308	Reactive groups: 0

Topological Properties
Globularity: 0.100416	Sterimol/B1: 2.91136	Sterimol/B2: 3.38067	Sterimol/B3: 5.22938
Sterimol/B4: 7.76674	Sterimol/L: 15.3186

Surface and Volume Properties
Accessible surface: 628.232	Positive charged surface: 429.107	Negative charged surface: 199.125	Volume: 347.375
Hydrophobic surface: 570.736	Hydrophilic surface: 57.496

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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:

MMs01702899
ENAMINE-ZINC06841423