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| SMILES: | O(C)c1ccc(cc1)CC(NC(=O)C1N(CCN(C1)C(=O)c1cccnc1)C(=O)C1CC[NH 2+]CC1)C(OC)=O |
| InChI: | InChI=1/C28H35N5O6/c1-38-22-7-5-19(6-8-22)16-23(28(37)39-2)31-25(34)24-18-32(26(35)21-4-3-11-30-17-21)14-15-33(24)27(36)20-9-12-29-13-10-20/h3-8,11,17,20,23-24,29H,9-10,12-16,18H2,1-2H3,(H,31,34)/p+1/t23-,24+/m0/s1 |
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Potential Energy Epot(MMFF94)=126.595 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 538.625 g/mol | logS: -2.8942 | SlogP: -0.38293 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0740857 | Sterimol/B1: 2.8168 | Sterimol/B2: 4.70701 | Sterimol/B3: 6.40098 | |||
| Sterimol/B4: 11.1397 | Sterimol/L: 17.2399 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 842.006 | Positive charged surface: 655.355 | Negative charged surface: 186.651 | Volume: 518 | |||
| Hydrophobic surface: 668.328 | Hydrophilic surface: 173.678 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| 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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