MMsINC Database Search


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

MMsINC code: MMs01914536

Type: Tautomer
Formula: C₂₀H₂₆N₄O₄

SMILES:

O1CCN(CC1)CCN\C(\CC)=C\1/C(=O)N(c2ccc(cc2)C)C(=O)NC/1=O

InChI:

InChI=1/C20H26N4O4/c1-3-16(21-8-9-23-10-12-28-13-11-23)17-18(25)22-20(27)24(19(17)26)15-6-4-14(2)5-7-15/h4-7,21H,3,8-13H2,1-2H3,(H,22,25,27)/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.081 kcal/mol

Physical Properties
Molecular Weight: 386.452 g/mol	logS: -3.46598	SlogP: 1.16372	Reactive groups: 0

Topological Properties
Globularity: 0.0392712	Sterimol/B1: 2.07885	Sterimol/B2: 2.57167	Sterimol/B3: 4.98691
Sterimol/B4: 7.1048	Sterimol/L: 20.5596

Surface and Volume Properties
Accessible surface: 664.174	Positive charged surface: 468.867	Negative charged surface: 195.307	Volume: 369.375
Hydrophobic surface: 504.296	Hydrophilic surface: 159.878

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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:

MMs01914535
IBS-ZINC05026531