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| SMILES: | O1C2C(OCC2OC(=O)NC2CCCCC2)C([NH2+]Cc2c3c([nH]c2)cccc3)C1 |
| InChI: | InChI=1/C22H29N3O4/c26-22(25-15-6-2-1-3-7-15)29-19-13-28-20-18(12-27-21(19)20)24-11-14-10-23-17-9-5-4-8-16(14)17/h4-5,8-10,15,18-21,23-24H,1-3,6-7,11-13H2,(H,25,26)/p+1/t18-,19+,20+,21+/m0/s1 |
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Potential Energy Epot(MMFF94)=51.5248 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 400.499 g/mol | logS: -3.69438 | SlogP: 2.0914 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0364218 | Sterimol/B1: 2.56987 | Sterimol/B2: 3.36194 | Sterimol/B3: 4.61151 | |||
| Sterimol/B4: 6.67633 | Sterimol/L: 22.411 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 709.346 | Positive charged surface: 527.125 | Negative charged surface: 177.589 | Volume: 392 | |||
| Hydrophobic surface: 564.011 | Hydrophilic surface: 145.335 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| 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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