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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-/m1/s1 |
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Potential Energy Epot(MMFF94)=50.505 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: 0.452658 | Sterimol/B1: 2.55158 | Sterimol/B2: 2.76139 | Sterimol/B3: 9.20265 | |||
| Sterimol/B4: 9.97582 | Sterimol/L: 14.0307 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 681.485 | Positive charged surface: 449.029 | Negative charged surface: 199.58 | Volume: 438.125 | |||
| Hydrophobic surface: 509.858 | Hydrophilic surface: 171.627 | |||||
| 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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