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| SMILES: | OCC(NC(=O)c1[nH]c2c(c1)cccc2)C(=O)NC1CCCCCCC1 |
| InChI: | InChI=1/C20H27N3O3/c24-13-18(20(26)21-15-9-4-2-1-3-5-10-15)23-19(25)17-12-14-8-6-7-11-16(14)22-17/h6-8,11-12,15,18,22,24H,1-5,9-10,13H2,(H,21,26)(H,23,25)/t18-/m0/s1 |
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Potential Energy Epot(MMFF94)=106.384 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 357.454 g/mol | logS: -4.44544 | SlogP: 2.4877 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0627027 | Sterimol/B1: 3.53896 | Sterimol/B2: 3.70716 | Sterimol/B3: 4.51321 | |||
| Sterimol/B4: 6.23992 | Sterimol/L: 18.3247 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 638.436 | Positive charged surface: 421.192 | Negative charged surface: 211.681 | Volume: 352.375 | |||
| Hydrophobic surface: 503.918 | Hydrophilic surface: 134.518 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | 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.