 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(NC1CCN(CC1)C=1n2ncnc2N=C2C=1CCC2)C(NC(=O)C)Cc1ccccc1C |
| InChI: | InChI=1/C25H31N7O2/c1-16-6-3-4-7-18(16)14-22(28-17(2)33)23(34)29-19-10-12-31(13-11-19)24-20-8-5-9-21(20)30-25-26-15-27-32(24)25/h3-4,6-7,15,19,22H,5,8-14H2,1-2H3,(H,28,33)(H,29,34)/t22-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=144.508 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 461.57 g/mol | logS: -4.94104 | SlogP: 2.35309 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0590633 | Sterimol/B1: 2.71973 | Sterimol/B2: 3.19824 | Sterimol/B3: 5.42065 | |||
| Sterimol/B4: 8.65853 | Sterimol/L: 20.3736 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 753.806 | Positive charged surface: 529.154 | Negative charged surface: 224.652 | Volume: 447.375 | |||
| Hydrophobic surface: 576.012 | Hydrophilic surface: 177.794 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | 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: 0 | ||||
|
Ions/Tautomers related molecules: no related molecules available.