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| SMILES: | O(C(=O)c1c(-c2ccccc2)c([nH]c1C)C(=O)C(=O)NCCCn1ccnc1)CC |
| InChI: | InChI=1/C22H24N4O4/c1-3-30-22(29)17-15(2)25-19(18(17)16-8-5-4-6-9-16)20(27)21(28)24-10-7-12-26-13-11-23-14-26/h4-6,8-9,11,13-14,25H,3,7,10,12H2,1-2H3,(H,24,28) |
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Potential Energy Epot(MMFF94)=81.9786 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 408.458 g/mol | logS: -4.40155 | SlogP: 3.01892 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0414624 | Sterimol/B1: 2.43646 | Sterimol/B2: 5.22336 | Sterimol/B3: 5.29425 | |||
| Sterimol/B4: 7.27768 | Sterimol/L: 21.6642 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 727.66 | Positive charged surface: 496.555 | Negative charged surface: 231.105 | Volume: 392.5 | |||
| Hydrophobic surface: 551.015 | Hydrophilic surface: 176.645 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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.