MMsINC Database Search


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

MMsINC code: MMs03131759

Type: Neutral
Formula: C₁₄H₁₉N₃O₅

SMILES:

OC(=O)C(NC(=O)C(NC(=O)CN)CO)Cc1ccccc1

InChI:

InChI=1/C14H19N3O5/c15-7-12(19)16-11(8-18)13(20)17-10(14(21)22)6-9-4-2-1-3-5-9/h1-5,10-11,18H,6-8,15H2,(H,16,19)(H,17,20)(H,21,22)/t10-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5772 kcal/mol

Physical Properties
Molecular Weight: 309.322 g/mol	logS: -1.24971	SlogP: -1.76573	Reactive groups: 0

Topological Properties
Globularity: 0.0905526	Sterimol/B1: 2.52234	Sterimol/B2: 3.24226	Sterimol/B3: 3.8433
Sterimol/B4: 9.1356	Sterimol/L: 14.8938

Surface and Volume Properties
Accessible surface: 540.751	Positive charged surface: 354.297	Negative charged surface: 186.454	Volume: 285.125
Hydrophobic surface: 285.667	Hydrophilic surface: 255.084

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.