MMsINC Database Search


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

MMsINC code: MMs00895736

Type: Neutral
Formula: C₂₂H₂₄N₄O₄

SMILES:

O1CCN(CC1)CCNC(=O)C1=NN(C(=O)c2c1cccc2)c1cc(OC)ccc1

InChI:

InChI=1/C22H24N4O4/c1-29-17-6-4-5-16(15-17)26-22(28)19-8-3-2-7-18(19)20(24-26)21(27)23-9-10-25-11-13-30-14-12-25/h2-8,15H,9-14H2,1H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.403 kcal/mol

Physical Properties
Molecular Weight: 408.458 g/mol	logS: -4.32164	SlogP: 1.5081	Reactive groups: 0

Topological Properties
Globularity: 0.0349898	Sterimol/B1: 2.21124	Sterimol/B2: 2.33962	Sterimol/B3: 4.4797
Sterimol/B4: 11.9671	Sterimol/L: 17.9984

Surface and Volume Properties
Accessible surface: 702.49	Positive charged surface: 510.244	Negative charged surface: 192.246	Volume: 386.25
Hydrophobic surface: 600.459	Hydrophilic surface: 102.031

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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

MMs00895737
CHEMDIV-ZINC02941765