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| SMILES: | O(C)c1cc2NC(=O)C(=Cc2cc1)C([NH+]1CC(CCC1)C)c1nnnn1C(C)(C)C |
| InChI: | InChI=1/C22H30N6O2/c1-14-7-6-10-27(13-14)19(20-24-25-26-28(20)22(2,3)4)17-11-15-8-9-16(30-5)12-18(15)23-21(17)29/h8-9,11-12,14,19H,6-7,10,13H2,1-5H3,(H,23,29)/p+1/t14-,19+/m1/s1 |
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Potential Energy Epot(MMFF94)=41.9474 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 411.53 g/mol | logS: -3.53052 | SlogP: 2.2353 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0977928 | Sterimol/B1: 3.52566 | Sterimol/B2: 4.11542 | Sterimol/B3: 4.45125 | |||
| Sterimol/B4: 8.94318 | Sterimol/L: 17.8563 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 673.443 | Positive charged surface: 461.461 | Negative charged surface: 179.442 | Volume: 410.75 | |||
| Hydrophobic surface: 528.696 | Hydrophilic surface: 144.747 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| 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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