 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C)c1ccc(cc1)C(N(C(=O)c1nccnc1)Cc1ccccc1)C(=O)NC1CCCCC1 |
| InChI: | InChI=1/C27H30N4O3/c1-34-23-14-12-21(13-15-23)25(26(32)30-22-10-6-3-7-11-22)31(19-20-8-4-2-5-9-20)27(33)24-18-28-16-17-29-24/h2,4-5,8-9,12-18,22,25H,3,6-7,10-11,19H2,1H3,(H,30,32)/t25-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=217.86 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 458.562 g/mol | logS: -4.29155 | SlogP: 4.6797 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.239577 | Sterimol/B1: 2.01692 | Sterimol/B2: 2.24063 | Sterimol/B3: 7.85718 | |||
| Sterimol/B4: 11.0591 | Sterimol/L: 14.7742 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 704.958 | Positive charged surface: 517.783 | Negative charged surface: 187.175 | Volume: 445.875 | |||
| Hydrophobic surface: 629.762 | Hydrophilic surface: 75.196 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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.