MMsINC Database Search


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

MMsINC code: MMs00967690

Type: Neutral
Formula: C₂₃H₂₆N₄O₂

SMILES:

o1nc(nc1CCC(=O)N1CCN(CC1)Cc1ccccc1)-c1ccc(cc1)C

InChI:

InChI=1/C23H26N4O2/c1-18-7-9-20(10-8-18)23-24-21(29-25-23)11-12-22(28)27-15-13-26(14-16-27)17-19-5-3-2-4-6-19/h2-10H,11-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.113 kcal/mol

Physical Properties
Molecular Weight: 390.487 g/mol	logS: -5.45581	SlogP: 3.58839	Reactive groups: 0

Topological Properties
Globularity: 0.0438234	Sterimol/B1: 3.07625	Sterimol/B2: 4.22657	Sterimol/B3: 4.7529
Sterimol/B4: 7.58297	Sterimol/L: 20.5892

Surface and Volume Properties
Accessible surface: 714.872	Positive charged surface: 470.346	Negative charged surface: 244.526	Volume: 390
Hydrophobic surface: 627.965	Hydrophilic surface: 86.907

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

MMs00967691
CHEMDIV-ZINC04920856