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| SMILES: | O1C2C(OCC2NC(=O)CCCC(=O)[O-])C(Nc2nc(ccn2)-c2ccc(N(C)C)cc2)C 1 |
| InChI: | InChI=1/C23H29N5O5/c1-28(2)15-8-6-14(7-9-15)16-10-11-24-23(26-16)27-18-13-33-21-17(12-32-22(18)21)25-19(29)4-3-5-20(30)31/h6-11,17-18,21-22H,3-5,12-13H2,1-2H3,(H,25,29)(H,30,31)(H,24,26,27)/p-1/t17-,18-,21+,22+/m0/s1 |
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Potential Energy Epot(MMFF94)=70.476 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 454.507 g/mol | logS: -3.98596 | SlogP: 0.1927 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0203262 | Sterimol/B1: 2.44543 | Sterimol/B2: 3.59568 | Sterimol/B3: 4.25222 | |||
| Sterimol/B4: 8.22475 | Sterimol/L: 25.6481 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 780.039 | Positive charged surface: 560.724 | Negative charged surface: 214.841 | Volume: 429.375 | |||
| Hydrophobic surface: 563.745 | Hydrophilic surface: 216.294 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 2 | Basic groups: 0 | |||
| 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: 0 | ||||
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