MMsINC Database Search


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

MMsINC code: MMs02234702

Type: Neutral
Formula: C₁₄H₁₉N₃O₅

SMILES:

O(Cc1ccccc1)C(=O)NC(C(O)C)C(=O)NCC(=O)N

InChI:

InChI=1/C14H19N3O5/c1-9(18)12(13(20)16-7-11(15)19)17-14(21)22-8-10-5-3-2-4-6-10/h2-6,9,12,18H,7-8H2,1H3,(H2,15,19)(H,16,20)(H,17,21)/t9-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6734 kcal/mol

Physical Properties
Molecular Weight: 309.322 g/mol	logS: -2.18363	SlogP: -0.4699	Reactive groups: 0

Topological Properties
Globularity: 0.0426548	Sterimol/B1: 2.49178	Sterimol/B2: 3.23441	Sterimol/B3: 3.44095
Sterimol/B4: 7.45192	Sterimol/L: 18.4857

Surface and Volume Properties
Accessible surface: 575.647	Positive charged surface: 366.861	Negative charged surface: 208.786	Volume: 282.625
Hydrophobic surface: 317.175	Hydrophilic surface: 258.472

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.