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| SMILES: | O(CC(O)Cn1c2c(nc1NCCC(C)C)N(C)C(=O)NC2=O)c1cc(ccc1)C |
| InChI: | InChI=1/C21H29N5O4/c1-13(2)8-9-22-20-23-18-17(19(28)24-21(29)25(18)4)26(20)11-15(27)12-30-16-7-5-6-14(3)10-16/h5-7,10,13,15,27H,8-9,11-12H2,1-4H3,(H,22,23)(H,24,28,29)/t15-/m1/s1 |
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Potential Energy Epot(MMFF94)=21.8755 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 415.494 g/mol | logS: -4.86804 | SlogP: 2.65542 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0706448 | Sterimol/B1: 2.37997 | Sterimol/B2: 5.84494 | Sterimol/B3: 5.93583 | |||
| Sterimol/B4: 9.09099 | Sterimol/L: 17.4367 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 736.9 | Positive charged surface: 514.431 | Negative charged surface: 222.47 | Volume: 403.5 | |||
| Hydrophobic surface: 520.425 | Hydrophilic surface: 216.475 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | 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: no related molecules available.