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| SMILES: | O(C)c1cc(N2C(O)(c3c(NC2=O)cccc3)C(=O)NC2CCCC(C)C2C)ccc1 |
| InChI: | InChI=1/C24H29N3O4/c1-15-8-6-13-20(16(15)2)25-22(28)24(30)19-11-4-5-12-21(19)26-23(29)27(24)17-9-7-10-18(14-17)31-3/h4-5,7,9-12,14-16,20,30H,6,8,13H2,1-3H3,(H,25,28)(H,26,29)/t15-,16-,20+,24-/m1/s1 |
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Potential Energy Epot(MMFF94)=117.058 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 423.513 g/mol | logS: -5.53296 | SlogP: 4.1448 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.177405 | Sterimol/B1: 2.23443 | Sterimol/B2: 3.19932 | Sterimol/B3: 5.3146 | |||
| Sterimol/B4: 11.0557 | Sterimol/L: 15.739 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 661.004 | Positive charged surface: 437.296 | Negative charged surface: 223.708 | Volume: 408.75 | |||
| Hydrophobic surface: 512.911 | Hydrophilic surface: 148.093 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.