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| SMILES: | O=C(NCC(=O)NC(CC)(C(=O)NC1CCCCC1)C)c1ccccc1 |
| InChI: | InChI=1/C20H29N3O3/c1-3-20(2,19(26)22-16-12-8-5-9-13-16)23-17(24)14-21-18(25)15-10-6-4-7-11-15/h4,6-7,10-11,16H,3,5,8-9,12-14H2,1-2H3,(H,21,25)(H,22,26)(H,23,24)/t20-/m0/s1 |
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Potential Energy Epot(MMFF94)=81.7547 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 359.47 g/mol | logS: -4.20348 | SlogP: 2.1502 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0445755 | Sterimol/B1: 2.43986 | Sterimol/B2: 3.51863 | Sterimol/B3: 6.04615 | |||
| Sterimol/B4: 6.16464 | Sterimol/L: 20.2835 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 651.301 | Positive charged surface: 432.016 | Negative charged surface: 219.284 | Volume: 364.375 | |||
| Hydrophobic surface: 523.611 | Hydrophilic surface: 127.69 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.