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| SMILES: | O=C1Nc2c(C=C1C[NH+](C(C(C)C)c1nnnn1C(CC)(C)C)CCO)cc(cc2)C |
| InChI: | InChI=1/C23H34N6O2/c1-7-23(5,6)29-21(25-26-27-29)20(15(2)3)28(10-11-30)14-18-13-17-12-16(4)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-/m0/s1 |
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Potential Energy Epot(MMFF94)=53.374 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: 0.0996362 | Sterimol/B1: 2.16829 | Sterimol/B2: 3.01328 | Sterimol/B3: 5.50294 | |||
| Sterimol/B4: 9.44076 | Sterimol/L: 17.8129 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 680.313 | Positive charged surface: 457.03 | Negative charged surface: 192.067 | Volume: 435.75 | |||
| Hydrophobic surface: 514.409 | Hydrophilic surface: 165.904 | |||||
| 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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