 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC1(N(c2cc(C)c(cc2)C)C(=O)Nc2c1cccc2)C(=O)NC1CCCCC1C |
| InChI: | InChI=1/C24H29N3O3/c1-15-12-13-18(14-17(15)3)27-23(29)26-21-11-7-5-9-19(21)24(27,30)22(28)25-20-10-6-4-8-16(20)2/h5,7,9,11-14,16,20,30H,4,6,8,10H2,1-3H3,(H,25,28)(H,26,29)/t16-,20+,24+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=103.964 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 407.514 g/mol | logS: -5.9152 | SlogP: 4.50704 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.196339 | Sterimol/B1: 4.31905 | Sterimol/B2: 4.48958 | Sterimol/B3: 5.25537 | |||
| Sterimol/B4: 6.09621 | Sterimol/L: 14.82 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 620.194 | Positive charged surface: 404.839 | Negative charged surface: 215.355 | Volume: 401.75 | |||
| Hydrophobic surface: 508.148 | Hydrophilic surface: 112.046 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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.