 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC1C(NC(=O)C2NCCC2)C=C(CC1O)C(=O)NC(CC(C)C)C(=O)N |
| InChI: | InChI=1/C18H30N4O5/c1-9(2)6-13(16(19)25)22-17(26)10-7-12(15(24)14(23)8-10)21-18(27)11-4-3-5-20-11/h7,9,11-15,20,23-24H,3-6,8H2,1-2H3,(H2,19,25)(H,21,27)(H,22,26)/t11-,12-,13-,14-,15-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=77.6617 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 382.461 g/mol | logS: -2.23407 | SlogP: -1.7087 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.120166 | Sterimol/B1: 2.12341 | Sterimol/B2: 3.91948 | Sterimol/B3: 5.75087 | |||
| Sterimol/B4: 8.01744 | Sterimol/L: 17.0759 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 668.953 | Positive charged surface: 479.806 | Negative charged surface: 189.147 | Volume: 361.75 | |||
| Hydrophobic surface: 357.321 | Hydrophilic surface: 311.632 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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
