MMsINC Database Search


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

MMsINC code: MMs01923013

Type: Neutral
Formula: C₂₀H₂₆N₄O₄

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6872 kcal/mol

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

Topological Properties
Globularity: 0.0386853	Sterimol/B1: 2.22702	Sterimol/B2: 3.19134	Sterimol/B3: 3.57005
Sterimol/B4: 10.5886	Sterimol/L: 17.9706

Surface and Volume Properties
Accessible surface: 671.912	Positive charged surface: 484.267	Negative charged surface: 187.646	Volume: 364.75
Hydrophobic surface: 528.897	Hydrophilic surface: 143.015

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:

Ions/Tautomers related molecules

MMs01923016
IBS-ZINC05111430