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| SMILES: | O(C)c1cc(NC(=O)C(NC(=O)C2NCc3c(C2)cccc3)C)ccc1 |
| InChI: | InChI=1/C20H23N3O3/c1-13(19(24)23-16-8-5-9-17(11-16)26-2)22-20(25)18-10-14-6-3-4-7-15(14)12-21-18/h3-9,11,13,18,21H,10,12H2,1-2H3,(H,22,25)(H,23,24)/t13-,18+/m1/s1 |
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Potential Energy Epot(MMFF94)=108.925 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 353.422 g/mol | logS: -3.85584 | SlogP: 2.11927 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0598114 | Sterimol/B1: 2.11867 | Sterimol/B2: 4.1913 | Sterimol/B3: 4.36495 | |||
| Sterimol/B4: 8.70919 | Sterimol/L: 18.8591 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 645.125 | Positive charged surface: 429.025 | Negative charged surface: 216.1 | Volume: 343.625 | |||
| Hydrophobic surface: 513.695 | Hydrophilic surface: 131.43 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | 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.