MMsINC Database Search


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

MMsINC code: MMs00770914

Type: Neutral
Formula: C₁₆H₂₃N₃O₄

SMILES:

O(C)c1cc(ccc1OC)CCNC(=O)CC1NCCNC1=O

InChI:

InChI=1/C16H23N3O4/c1-22-13-4-3-11(9-14(13)23-2)5-6-18-15(20)10-12-16(21)19-8-7-17-12/h3-4,9,12,17H,5-8,10H2,1-2H3,(H,18,20)(H,19,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.306 kcal/mol

Physical Properties
Molecular Weight: 321.377 g/mol	logS: -1.66351	SlogP: -0.15943	Reactive groups: 0

Topological Properties
Globularity: 0.0560578	Sterimol/B1: 2.29641	Sterimol/B2: 2.8608	Sterimol/B3: 5.15543
Sterimol/B4: 6.87364	Sterimol/L: 18.9064

Surface and Volume Properties
Accessible surface: 610.266	Positive charged surface: 490.663	Negative charged surface: 119.604	Volume: 310
Hydrophobic surface: 465.704	Hydrophilic surface: 144.562

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.