 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C1NC(=NC=2NCC(N(C1=2)Cc1ccccc1)CNc1ccc(cc1)C(=O)NC(CCC(=O) [O-])C(=O)[O-])N |
| InChI: | InChI=1/C26H29N7O6/c27-26-31-22-21(24(37)32-26)33(14-15-4-2-1-3-5-15)18(13-29-22)12-28-17-8-6-16(7-9-17)23(36)30-19(25(38)39)10-11-20(34)35/h1-9,18-19,28H,10-14H2,(H,30,36)(H,34,35)(H,38,39)(H4,27,29,31,32,37)/p-2/t18-,19-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=108.615 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 533.545 g/mol | logS: -4.94889 | SlogP: -2.1691 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0870573 | Sterimol/B1: 2.52762 | Sterimol/B2: 3.98916 | Sterimol/B3: 6.10435 | |||
| Sterimol/B4: 9.19672 | Sterimol/L: 21.4932 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 836.771 | Positive charged surface: 492.809 | Negative charged surface: 343.962 | Volume: 482.25 | |||
| Hydrophobic surface: 425.901 | Hydrophilic surface: 410.87 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 3 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
|
