 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(Nc1cc(ccc1)C)C1CCC(CC1)CNC(=O)C1NCc2c(C1)cccc2 |
| InChI: | InChI=1/C25H31N3O2/c1-17-5-4-8-22(13-17)28-24(29)19-11-9-18(10-12-19)15-27-25(30)23-14-20-6-2-3-7-21(20)16-26-23/h2-8,13,18-19,23,26H,9-12,14-16H2,1H3,(H,27,30)(H,28,29)/t18-,19+,23-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=106.225 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 405.542 g/mol | logS: -4.7409 | SlogP: 3.83699 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.061099 | Sterimol/B1: 2.05044 | Sterimol/B2: 3.13637 | Sterimol/B3: 5.08597 | |||
| Sterimol/B4: 9.89038 | Sterimol/L: 19.5394 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 718.546 | Positive charged surface: 489.538 | Negative charged surface: 229.008 | Volume: 408.75 | |||
| Hydrophobic surface: 629.902 | Hydrophilic surface: 88.644 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
Ions/Tautomers related molecules: no related molecules available.