 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(Nc1cc(n(c1)C)C(=O)NCCC(=[NH2+])N)c1n(cc(NC(=O)c2n(cc(NC( =O)CNC(=[NH2+])N)c2)C)c1)C |
| InChI: | InChI=1/C24H32N12O4/c1-34-11-14(7-16(34)21(38)29-5-4-19(25)26)32-23(40)18-8-15(12-36(18)3)33-22(39)17-6-13(10-35(17)2)31-20(37)9-30-24(27)28/h6-8,10-12H,4-5,9H2,1-3H3,(H3,25,26)(H,29,38)(H,31,37)(H,32,40)(H,33,39)(H4,27,28,30)/p+2 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=-80.7866 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 554.616 g/mol | logS: -1.77653 | SlogP: -2.8776 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.00451578 | Sterimol/B1: 2.16384 | Sterimol/B2: 3.6666 | Sterimol/B3: 5.06012 | |||
| Sterimol/B4: 7.32093 | Sterimol/L: 29.4163 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 941.322 | Positive charged surface: 719.923 | Negative charged surface: 221.399 | Volume: 512.875 | |||
| Hydrophobic surface: 462.446 | Hydrophilic surface: 478.876 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 5 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
|
