 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C1NC(=O)c2c1c(NC(=O)C1CC(C(=O)Nc3c4c(ccc3)C(=O)NC4=O)C(N=C 1C)=C)ccc2 |
| InChI: | InChI=1/C25H19N5O6/c1-10-14(22(33)27-16-7-3-5-12-18(16)24(35)29-20(12)31)9-15(11(2)26-10)23(34)28-17-8-4-6-13-19(17)25(36)30-21(13)32/h3-8,14-15H,1,9H2,2H3,(H,27,33)(H,28,34)(H,29,31,35)(H,30,32,36)/t14-,15-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=103.303 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 485.456 g/mol | logS: -5.75391 | SlogP: 1.6417 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0770354 | Sterimol/B1: 2.097 | Sterimol/B2: 4.18279 | Sterimol/B3: 4.30841 | |||
| Sterimol/B4: 9.25759 | Sterimol/L: 19.0984 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 711.968 | Positive charged surface: 407.152 | Negative charged surface: 304.816 | Volume: 415.875 | |||
| Hydrophobic surface: 385.76 | Hydrophilic surface: 326.208 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | 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 | ||||
|
