 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C)c1cc(NC(=O)NC2CCN(C(=O)c3n(ccc3)C)C2C(=O)N(CC(=O)N)C)ccc 1 |
| InChI: | InChI=1/C22H28N6O5/c1-26-10-5-8-17(26)20(30)28-11-9-16(19(28)21(31)27(2)13-18(23)29)25-22(32)24-14-6-4-7-15(12-14)33-3/h4-8,10,12,16,19H,9,11,13H2,1-3H3,(H2,23,29)(H2,24,25,32)/t16-,19-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=121.734 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 456.503 g/mol | logS: -2.49895 | SlogP: 0.7414 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0567753 | Sterimol/B1: 2.55416 | Sterimol/B2: 4.84316 | Sterimol/B3: 5.39711 | |||
| Sterimol/B4: 8.35999 | Sterimol/L: 19.3747 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 742.788 | Positive charged surface: 531.08 | Negative charged surface: 211.707 | Volume: 421.625 | |||
| Hydrophobic surface: 520.837 | Hydrophilic surface: 221.951 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | 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.