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| SMILES: | o1cccc1CNC(=O)C1C2CC(N(C1)CC2)Cn1nnc(c1)C1(O)CCCCC1 |
| InChI: | InChI=1/C22H31N5O3/c28-21(23-12-18-5-4-10-30-18)19-14-26-9-6-16(19)11-17(26)13-27-15-20(24-25-27)22(29)7-2-1-3-8-22/h4-5,10,15-17,19,29H,1-3,6-9,11-14H2,(H,23,28)/t16-,17-,19+/m1/s1 |
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Potential Energy Epot(MMFF94)=80.6774 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 413.522 g/mol | logS: -2.75423 | SlogP: 2.8939 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.054644 | Sterimol/B1: 3.2532 | Sterimol/B2: 3.31131 | Sterimol/B3: 4.15329 | |||
| Sterimol/B4: 8.8903 | Sterimol/L: 19.8799 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 701.114 | Positive charged surface: 485.997 | Negative charged surface: 215.116 | Volume: 397.25 | |||
| Hydrophobic surface: 577.101 | Hydrophilic surface: 124.013 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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Ions/Tautomers related molecules
