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| SMILES: | O=C(Nc1cc(C)c(cc1)C)C[NH2+]CCCCCc1n[nH]c(N)c1C#N |
| InChI: | InChI=1/C19H26N6O/c1-13-7-8-15(10-14(13)2)23-18(26)12-22-9-5-3-4-6-17-16(11-20)19(21)25-24-17/h7-8,10,22H,3-6,9,12H2,1-2H3,(H,23,26)(H3,21,24,25)/p+1 |
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Potential Energy Epot(MMFF94)=56.8864 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 355.466 g/mol | logS: -3.68407 | SlogP: 1.39529 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0209688 | Sterimol/B1: 2.65109 | Sterimol/B2: 3.21649 | Sterimol/B3: 5.23146 | |||
| Sterimol/B4: 5.33279 | Sterimol/L: 23.1782 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 713.383 | Positive charged surface: 488.041 | Negative charged surface: 225.343 | Volume: 365.625 | |||
| Hydrophobic surface: 452.149 | Hydrophilic surface: 261.234 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 0 | ||||||
| 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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