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| SMILES: | O(C)c1ccccc1CC(=O)NC1CC2N(C1)C(=O)C1N(CCC1NC2=O)C(=O)C(O)c1c cccc1 |
| InChI: | InChI=1/C27H30N4O6/c1-37-21-10-6-5-9-17(21)13-22(32)28-18-14-20-25(34)29-19-11-12-30(23(19)26(35)31(20)15-18)27(36)24(33)16-7-3-2-4-8-16/h2-10,18-20,23-24,33H,11-15H2,1H3,(H,28,32)(H,29,34)/t18-,19-,20+,23-,24-/m0/s1 |
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Potential Energy Epot(MMFF94)=242.489 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 506.559 g/mol | logS: -4.36401 | SlogP: 0.25177 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0971745 | Sterimol/B1: 2.40666 | Sterimol/B2: 3.63125 | Sterimol/B3: 7.2225 | |||
| Sterimol/B4: 9.11436 | Sterimol/L: 17.8373 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 782.783 | Positive charged surface: 535.338 | Negative charged surface: 247.445 | Volume: 461.625 | |||
| Hydrophobic surface: 611.779 | Hydrophilic surface: 171.004 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.