MMsINC Database Search


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

MMsINC code: MMs00341018

Type: Neutral
Formula: C₁₇H₁₉N₃O₃

SMILES:

O(CC(=O)NCCNC(=O)c1ncccc1)c1ccccc1C

InChI:

InChI=1/C17H19N3O3/c1-13-6-2-3-8-15(13)23-12-16(21)19-10-11-20-17(22)14-7-4-5-9-18-14/h2-9H,10-12H2,1H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6259 kcal/mol

Physical Properties
Molecular Weight: 313.357 g/mol	logS: -2.60355	SlogP: 1.31502	Reactive groups: 0

Topological Properties
Globularity: 0.00488431	Sterimol/B1: 1.99499	Sterimol/B2: 2.37736	Sterimol/B3: 2.51221
Sterimol/B4: 6.76036	Sterimol/L: 20.881

Surface and Volume Properties
Accessible surface: 612.551	Positive charged surface: 402.942	Negative charged surface: 209.609	Volume: 306.125
Hydrophobic surface: 496.128	Hydrophilic surface: 116.423

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.