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| SMILES: | O(Cc1ccccc1)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)N |
| InChI: | InChI=1/C19H29N3O4/c1-12(2)10-15(17(20)23)21-18(24)16(13(3)4)22-19(25)26-11-14-8-6-5-7-9-14/h5-9,12-13,15-16H,10-11H2,1-4H3,(H2,20,23)(H,21,24)(H,22,25)/t15-,16+/m1/s1 |
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Potential Energy Epot(MMFF94)=88.2852 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 363.458 g/mol | logS: -4.34913 | SlogP: 2.22 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0442731 | Sterimol/B1: 3.28042 | Sterimol/B2: 3.95005 | Sterimol/B3: 4.62656 | |||
| Sterimol/B4: 6.29689 | Sterimol/L: 19.3783 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 657.611 | Positive charged surface: 424.256 | Negative charged surface: 233.355 | Volume: 357.625 | |||
| Hydrophobic surface: 435.621 | Hydrophilic surface: 221.99 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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.