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| SMILES: | O=C(N1CC(NC(=O)c2n(ccc2)C)CC1C(=O)[O-])C1CCCCC1C(=O)N1CC(NC( =O)c2n(ccc2)C)CC1C(=O)[O-] |
| InChI: | InChI=1/C30H38N6O8/c1-33-11-5-9-21(33)25(37)31-17-13-23(29(41)42)35(15-17)27(39)19-7-3-4-8-20(19)28(40)36-16-18(14-24(36)30(43)44)32-26(38)22-10-6-12-34(22)2/h5-6,9-12,17-20,23-24H,3-4,7-8,13-16H2,1-2H3,(H,31,37)(H,32,38)(H,41,42)(H,43,44)/p-2/t17-,18-,19+,20+,23-,24-/m0/s1 |
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Potential Energy Epot(MMFF94)=51.5704 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 608.652 g/mol | logS: -2.89452 | SlogP: -1.513 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0843981 | Sterimol/B1: 2.62265 | Sterimol/B2: 4.25761 | Sterimol/B3: 7.47202 | |||
| Sterimol/B4: 8.25222 | Sterimol/L: 23.5736 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 882.078 | Positive charged surface: 548.292 | Negative charged surface: 333.786 | Volume: 554.375 | |||
| Hydrophobic surface: 626.716 | Hydrophilic surface: 255.362 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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