 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C1N=C(NC=2NCC(N(C1=2)C=O)CCNc1ccc(cc1)C(=O)NC(CCC(=O)[O-]) C(=O)[O-])N |
| InChI: | InChI=1/C21H25N7O7/c22-21-26-17-16(19(33)27-21)28(10-29)13(9-24-17)7-8-23-12-3-1-11(2-4-12)18(32)25-14(20(34)35)5-6-15(30)31/h1-4,10,13-14,23H,5-9H2,(H,25,32)(H,30,31)(H,34,35)(H4,22,24,26,27,33)/p-2/t13-,14+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=70.7386 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 485.457 g/mol | logS: -3.44773 | SlogP: -4.0892 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0747058 | Sterimol/B1: 2.41122 | Sterimol/B2: 2.86383 | Sterimol/B3: 7.29919 | |||
| Sterimol/B4: 7.72246 | Sterimol/L: 19.2147 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 746.297 | Positive charged surface: 447.644 | Negative charged surface: 298.653 | Volume: 420.25 | |||
| Hydrophobic surface: 279.184 | Hydrophilic surface: 467.113 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 4 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
|
