MMsINC Database Search


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

MMsINC code: MMs03921921

Type: Neutral
Formula: C₁₄H₁₉N₃O₅

SMILES:

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

InChI:

InChI=1/C14H19N3O5/c15-7-12(19)16-10(6-9-4-2-1-3-5-9)13(20)17-11(8-18)14(21)22/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)=93.7542 kcal/mol

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

Topological Properties
Globularity: 0.0879255	Sterimol/B1: 3.25614	Sterimol/B2: 3.40847	Sterimol/B3: 3.63345
Sterimol/B4: 8.74652	Sterimol/L: 14.4501

Surface and Volume Properties
Accessible surface: 552.627	Positive charged surface: 366.785	Negative charged surface: 185.842	Volume: 285
Hydrophobic surface: 295.626	Hydrophilic surface: 257.001

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.