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| SMILES: | O(CCCNC(=O)C1CCCN(C1)Cc1cnn(c1-n1cccc1)-c1ccccc1)C |
| InChI: | InChI=1/C24H31N5O2/c1-31-16-8-12-25-23(30)20-9-7-13-27(18-20)19-21-17-26-29(22-10-3-2-4-11-22)24(21)28-14-5-6-15-28/h2-6,10-11,14-15,17,20H,7-9,12-13,16,18-19H2,1H3,(H,25,30)/t20-/m0/s1 |
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Potential Energy Epot(MMFF94)=82.3415 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 421.545 g/mol | logS: -2.70843 | SlogP: 3.2941 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0603796 | Sterimol/B1: 3.51862 | Sterimol/B2: 3.78191 | Sterimol/B3: 5.0703 | |||
| Sterimol/B4: 6.66593 | Sterimol/L: 21.9668 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 737.444 | Positive charged surface: 545.11 | Negative charged surface: 192.334 | Volume: 427 | |||
| Hydrophobic surface: 655.749 | Hydrophilic surface: 81.695 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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Ions/Tautomers related molecules
