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| SMILES: | O=C1Nc2c(C=C1C[NH+](C(CCC)c1nnnn1C(C)(C)C)CCCO)cccc2C |
| InChI: | InChI=1/C23H34N6O2/c1-6-9-19(21-25-26-27-29(21)23(3,4)5)28(12-8-13-30)15-18-14-17-11-7-10-16(2)20(17)24-22(18)31/h7,10-11,14,19,30H,6,8-9,12-13,15H2,1-5H3,(H,24,31)/p+1/t19-/m0/s1 |
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Potential Energy Epot(MMFF94)=49.7143 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 427.573 g/mol | logS: -3.72812 | SlogP: 2.28772 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.357315 | Sterimol/B1: 2.5578 | Sterimol/B2: 6.24408 | Sterimol/B3: 6.84943 | |||
| Sterimol/B4: 8.65098 | Sterimol/L: 14.921 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 694.695 | Positive charged surface: 448.128 | Negative charged surface: 213.489 | Volume: 437.25 | |||
| Hydrophobic surface: 519.749 | Hydrophilic surface: 174.946 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 1 | ||||||
| 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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