MMsINC Database Search


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

MMsINC code: MMs00259371

Type: Neutral
Formula: C₁₉H₂₅N₃O₆

SMILES:

O1CCN(CC1)CCCNC(=O)C=1C(=O)Nc2c(cc(OC)c(OC)c2)C=1O

InChI:

InChI=1/C19H25N3O6/c1-26-14-10-12-13(11-15(14)27-2)21-19(25)16(17(12)23)18(24)20-4-3-5-22-6-8-28-9-7-22/h10-11H,3-9H2,1-2H3,(H,20,24)(H2,21,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9786 kcal/mol

Physical Properties
Molecular Weight: 391.424 g/mol	logS: -2.56333	SlogP: 0.7635	Reactive groups: 0

Topological Properties
Globularity: 0.0563117	Sterimol/B1: 2.32116	Sterimol/B2: 4.39357	Sterimol/B3: 4.6589
Sterimol/B4: 8.72684	Sterimol/L: 20.7125

Surface and Volume Properties
Accessible surface: 675.838	Positive charged surface: 543.419	Negative charged surface: 132.419	Volume: 362.75
Hydrophobic surface: 503.105	Hydrophilic surface: 172.733

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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

MMs00259372
ASINEX-ZINC01878384