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| SMILES: | O=C(NCCC[NH+]1CC(CC(C1)C)C)c1c(nn(c1-n1cccc1)-c1ccccc1)C |
| InChI: | InChI=1/C25H33N5O/c1-19-16-20(2)18-28(17-19)13-9-12-26-24(31)23-21(3)27-30(22-10-5-4-6-11-22)25(23)29-14-7-8-15-29/h4-8,10-11,14-15,19-20H,9,12-13,16-18H2,1-3H3,(H,26,31)/p+1/t19-,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=64.913 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 420.581 g/mol | logS: -3.70362 | SlogP: 2.65212 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0905182 | Sterimol/B1: 2.11141 | Sterimol/B2: 3.76894 | Sterimol/B3: 5.50349 | |||
| Sterimol/B4: 9.27627 | Sterimol/L: 19.4178 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 760.641 | Positive charged surface: 513.324 | Negative charged surface: 247.318 | Volume: 442.25 | |||
| Hydrophobic surface: 641.039 | Hydrophilic surface: 119.602 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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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