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| SMILES: | O(CC)c1ccccc1C(=O)NC(C(C)C)C(=O)NNC(=O)C1CCCCC1 |
| InChI: | InChI=1/C21H31N3O4/c1-4-28-17-13-9-8-12-16(17)20(26)22-18(14(2)3)21(27)24-23-19(25)15-10-6-5-7-11-15/h8-9,12-15,18H,4-7,10-11H2,1-3H3,(H,22,26)(H,23,25)(H,24,27)/t18-/m0/s1 |
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Potential Energy Epot(MMFF94)=102.028 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 389.496 g/mol | logS: -4.95093 | SlogP: 2.5674 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0670849 | Sterimol/B1: 2.31962 | Sterimol/B2: 2.80377 | Sterimol/B3: 7.22901 | |||
| Sterimol/B4: 7.43453 | Sterimol/L: 20.0298 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 705.282 | Positive charged surface: 487.659 | Negative charged surface: 217.623 | Volume: 387.375 | |||
| Hydrophobic surface: 547.692 | Hydrophilic surface: 157.59 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | 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.