MMsINC Database Search


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

MMsINC code: MMs01806905

Type: Neutral
Formula: C₁₈H₂₂N₄O₄

SMILES:

O(C(=O)c1c2nc3c(nc2n(CCOC)c1N)cccc3)C(COC)C

InChI:

InChI=1/C18H22N4O4/c1-11(10-25-3)26-18(23)14-15-17(22(16(14)19)8-9-24-2)21-13-7-5-4-6-12(13)20-15/h4-7,11H,8-10,19H2,1-3H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.813 kcal/mol

Physical Properties
Molecular Weight: 358.398 g/mol	logS: -3.57277	SlogP: 2.2712	Reactive groups: 0

Topological Properties
Globularity: 0.158811	Sterimol/B1: 3.14967	Sterimol/B2: 5.37801	Sterimol/B3: 6.09256
Sterimol/B4: 8.78184	Sterimol/L: 14.3632

Surface and Volume Properties
Accessible surface: 650.234	Positive charged surface: 482.371	Negative charged surface: 167.863	Volume: 340.625
Hydrophobic surface: 513.443	Hydrophilic surface: 136.791

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.