MMsINC Database Search


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

MMsINC code: MMs01461695

Type: Neutral
Formula: C₂₁H₂₂N₄O₄

SMILES:

O(C(=O)c1cc2nc(n(c2cc1)-c1ccccc1)C)CC(=O)NC(=O)NC(C)C

InChI:

InChI=1/C21H22N4O4/c1-13(2)22-21(28)24-19(26)12-29-20(27)15-9-10-18-17(11-15)23-14(3)25(18)16-7-5-4-6-8-16/h4-11,13H,12H2,1-3H3,(H2,22,24,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2806 kcal/mol

Physical Properties
Molecular Weight: 394.431 g/mol	logS: -4.95199	SlogP: 2.72492	Reactive groups: 0

Topological Properties
Globularity: 0.019952	Sterimol/B1: 2.98197	Sterimol/B2: 3.3605	Sterimol/B3: 3.55334
Sterimol/B4: 7.567	Sterimol/L: 21.0499

Surface and Volume Properties
Accessible surface: 708.739	Positive charged surface: 436.409	Negative charged surface: 272.329	Volume: 373.25
Hydrophobic surface: 502.692	Hydrophilic surface: 206.047

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.