MMsINC Database Search


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

MMsINC code: MMs00271108

Type: Neutral
Formula: C₁₇H₂₀N₄O₄

SMILES:

O(CC(O)Cn1c2c(nc1)N(C)C(=O)N(C)C2=O)c1cc(ccc1)C

InChI:

InChI=1/C17H20N4O4/c1-11-5-4-6-13(7-11)25-9-12(22)8-21-10-18-15-14(21)16(23)20(3)17(24)19(15)2/h4-7,10,12,22H,8-9H2,1-3H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.3319 kcal/mol

Physical Properties
Molecular Weight: 344.371 g/mol	logS: -2.80443	SlogP: 1.53962	Reactive groups: 0

Topological Properties
Globularity: 0.0648498	Sterimol/B1: 2.4553	Sterimol/B2: 4.25794	Sterimol/B3: 5.72591
Sterimol/B4: 5.81918	Sterimol/L: 18.4238

Surface and Volume Properties
Accessible surface: 598.391	Positive charged surface: 433.4	Negative charged surface: 164.991	Volume: 319.375
Hydrophobic surface: 484.137	Hydrophilic surface: 114.254

Pharmacophoric Properties
Hydrogen bond donors: 1	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.