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| SMILES: | O=C1N(c2c(cccc2)C12[NH+]1C(CC2C(=O)Nc2c(cccc2C)C)CCC1)C |
| InChI: | InChI=1/C24H27N3O2/c1-15-8-6-9-16(2)21(15)25-22(28)19-14-17-10-7-13-27(17)24(19)18-11-4-5-12-20(18)26(3)23(24)29/h4-6,8-9,11-12,17,19H,7,10,13-14H2,1-3H3,(H,25,28)/p+1/t17-,19-,24+/m1/s1 |
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Potential Energy Epot(MMFF94)=91.8692 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 390.507 g/mol | logS: -4.45372 | SlogP: 2.49254 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.217232 | Sterimol/B1: 3.2591 | Sterimol/B2: 3.58125 | Sterimol/B3: 5.17015 | |||
| Sterimol/B4: 8.60061 | Sterimol/L: 13.8658 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 613.973 | Positive charged surface: 434.548 | Negative charged surface: 179.425 | Volume: 395.625 | |||
| Hydrophobic surface: 569.286 | Hydrophilic surface: 44.687 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| 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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