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| SMILES: | O(Cc1ccccc1)C(=O)NC(C(C)C)C(=O)N(C(=O)NC1CCCCC1)C1CCCCC1 |
| InChI: | InChI=1/C26H39N3O4/c1-19(2)23(28-26(32)33-18-20-12-6-3-7-13-20)24(30)29(22-16-10-5-11-17-22)25(31)27-21-14-8-4-9-15-21/h3,6-7,12-13,19,21-23H,4-5,8-11,14-18H2,1-2H3,(H,27,31)(H,28,32)/t23-/m0/s1 |
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Potential Energy Epot(MMFF94)=97.0317 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 457.615 g/mol | logS: -5.57597 | SlogP: 5.4074 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0966453 | Sterimol/B1: 2.45614 | Sterimol/B2: 2.60502 | Sterimol/B3: 7.19442 | |||
| Sterimol/B4: 8.52842 | Sterimol/L: 20.7584 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 765.585 | Positive charged surface: 526.078 | Negative charged surface: 239.507 | Volume: 460.5 | |||
| Hydrophobic surface: 640.998 | Hydrophilic surface: 124.587 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.