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| SMILES: | O1CCC2(NC(=O)N(CC(=O)NC(=O)NCCCOCC)C2=O)c2c1cccc2 |
| InChI: | InChI=1/C19H24N4O6/c1-2-28-10-5-9-20-17(26)21-15(24)12-23-16(25)19(22-18(23)27)8-11-29-14-7-4-3-6-13(14)19/h3-4,6-7H,2,5,8-12H2,1H3,(H,22,27)(H2,20,21,24,26)/t19-/m0/s1 |
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Potential Energy Epot(MMFF94)=22.2787 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 404.423 g/mol | logS: -3.2761 | SlogP: 0.7801 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.032831 | Sterimol/B1: 3.37234 | Sterimol/B2: 4.78472 | Sterimol/B3: 4.82471 | |||
| Sterimol/B4: 5.9179 | Sterimol/L: 21.3591 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 687.668 | Positive charged surface: 485.868 | Negative charged surface: 201.8 | Volume: 367.375 | |||
| Hydrophobic surface: 466.944 | Hydrophilic surface: 220.724 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | 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.