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| SMILES: | O=C1Nc2c(C=C1C[NH+](C(C(C)C)c1nnnn1C(C)(C)C)CCCO)cc(cc2)C |
| InChI: | InChI=1/C23H34N6O2/c1-15(2)20(21-25-26-27-29(21)23(4,5)6)28(10-7-11-30)14-18-13-17-12-16(3)8-9-19(17)24-22(18)31/h8-9,12-13,15,20,30H,7,10-11,14H2,1-6H3,(H,24,31)/p+1/t20-/m1/s1 |
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Potential Energy Epot(MMFF94)=48.813 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 427.573 g/mol | logS: -3.72812 | SlogP: 2.14362 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.139092 | Sterimol/B1: 2.55614 | Sterimol/B2: 3.63882 | Sterimol/B3: 6.86138 | |||
| Sterimol/B4: 6.91617 | Sterimol/L: 18.1635 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 689.273 | Positive charged surface: 446.374 | Negative charged surface: 212.696 | Volume: 439.625 | |||
| Hydrophobic surface: 502.673 | Hydrophilic surface: 186.6 | |||||
| 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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