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| SMILES: | O=C1N(N=C(c2c1cccc2)C(=O)NNC(=O)CCN1C(CCCC1C)C)CCC |
| InChI: | InChI=1/C22H31N5O3/c1-4-13-27-22(30)18-11-6-5-10-17(18)20(25-27)21(29)24-23-19(28)12-14-26-15(2)8-7-9-16(26)3/h5-6,10-11,15-16H,4,7-9,12-14H2,1-3H3,(H,23,28)(H,24,29)/t15-,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=114.755 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 413.522 g/mol | logS: -4.25988 | SlogP: 2.0569 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0325477 | Sterimol/B1: 2.08171 | Sterimol/B2: 3.88275 | Sterimol/B3: 4.21406 | |||
| Sterimol/B4: 11.0625 | Sterimol/L: 19.794 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 729.249 | Positive charged surface: 495.517 | Negative charged surface: 233.732 | Volume: 406.875 | |||
| Hydrophobic surface: 530.861 | Hydrophilic surface: 198.388 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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