 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C)c1ccc(cc1)C(=O)N1CCN(CC1C(=O)NC1CCCNC1=O)C(=O)c1cncnc1 |
| InChI: | InChI=1/C23H26N6O5/c1-34-17-6-4-15(5-7-17)23(33)29-10-9-28(22(32)16-11-24-14-25-12-16)13-19(29)21(31)27-18-3-2-8-26-20(18)30/h4-7,11-12,14,18-19H,2-3,8-10,13H2,1H3,(H,26,30)(H,27,31)/t18-,19+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=243.687 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 466.498 g/mol | logS: -3.2591 | SlogP: -0.1532 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0685441 | Sterimol/B1: 2.42339 | Sterimol/B2: 3.36455 | Sterimol/B3: 4.43146 | |||
| Sterimol/B4: 12.4117 | Sterimol/L: 17.5612 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 713.808 | Positive charged surface: 520.355 | Negative charged surface: 193.453 | Volume: 417.375 | |||
| Hydrophobic surface: 499.209 | Hydrophilic surface: 214.599 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 7 | Acid groups: 0 | 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 | ||||
|
Ions/Tautomers related molecules: no related molecules available.