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| SMILES: | O=C(NC(C(C)C)C(=O)NC(C(=O)N)C)c1ccc[n+](c1)Cc1ccccc1 |
| InChI: | InChI=1/C21H26N4O3/c1-14(2)18(21(28)23-15(3)19(22)26)24-20(27)17-10-7-11-25(13-17)12-16-8-5-4-6-9-16/h4-11,13-15,18H,12H2,1-3H3,(H3-,22,23,24,26,27,28)/p+1/t15-,18+/m0/s1 |
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Potential Energy Epot(MMFF94)=99.5324 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 383.472 g/mol | logS: -3.41948 | SlogP: 1.0332 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0923924 | Sterimol/B1: 2.46159 | Sterimol/B2: 4.44179 | Sterimol/B3: 4.96516 | |||
| Sterimol/B4: 8.14339 | Sterimol/L: 17.9452 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 677.459 | Positive charged surface: 435.665 | Negative charged surface: 241.794 | Volume: 380.5 | |||
| Hydrophobic surface: 436.159 | Hydrophilic surface: 241.3 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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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Ions/Tautomers related molecules: no related molecules available.