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| SMILES: | O(C)c1cc2c3c([nH]c2cc1)C([NH2+]CC3)C1C(=O)N(C(CC)C)C(=O)NC1= O |
| InChI: | InChI=1/C20H24N4O4/c1-4-10(2)24-19(26)15(18(25)23-20(24)27)17-16-12(7-8-21-17)13-9-11(28-3)5-6-14(13)22-16/h5-6,9-10,15,17,21-22H,4,7-8H2,1-3H3,(H,23,25,27)/p+1/t10-,15+,17+/m1/s1 |
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Potential Energy Epot(MMFF94)=-5.49299 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 385.444 g/mol | logS: -3.22199 | SlogP: 0.92567 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.13032 | Sterimol/B1: 2.52333 | Sterimol/B2: 3.7657 | Sterimol/B3: 4.44322 | |||
| Sterimol/B4: 8.92662 | Sterimol/L: 16.5789 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 623.062 | Positive charged surface: 447.779 | Negative charged surface: 170.126 | Volume: 362.875 | |||
| Hydrophobic surface: 427.738 | Hydrophilic surface: 195.324 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| 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: 1 | ||||
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