MMsINC Database Search


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

MMsINC code: MMs00345307

Type: Neutral
Formula: C₁₆H₂₁N₃O₄

SMILES:

O1N=C(CC1C(=O)NCCN1CCOCC1)c1ccccc1O

InChI:

InChI=1/C16H21N3O4/c20-14-4-2-1-3-12(14)13-11-15(23-18-13)16(21)17-5-6-19-7-9-22-10-8-19/h1-4,15,20H,5-11H2,(H,17,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3148 kcal/mol

Physical Properties
Molecular Weight: 319.361 g/mol	logS: -1.94809	SlogP: 0.3336	Reactive groups: 0

Topological Properties
Globularity: 0.0432174	Sterimol/B1: 2.5563	Sterimol/B2: 3.58199	Sterimol/B3: 4.20619
Sterimol/B4: 6.7136	Sterimol/L: 18.6589

Surface and Volume Properties
Accessible surface: 589.059	Positive charged surface: 423.698	Negative charged surface: 165.361	Volume: 300
Hydrophobic surface: 443.4	Hydrophilic surface: 145.659

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00345308
ASINEX-ZINC04505205