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| SMILES: | O(C)c1cc(ccc1)C(CC(=O)NCC[NH+]1CCCC1)c1c2c(n(c1)CC)cccc2 |
| InChI: | InChI=1/C26H33N3O2/c1-3-29-19-24(22-11-4-5-12-25(22)29)23(20-9-8-10-21(17-20)31-2)18-26(30)27-13-16-28-14-6-7-15-28/h4-5,8-12,17,19,23H,3,6-7,13-16,18H2,1-2H3,(H,27,30)/p+1/t23-/m0/s1 |
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Potential Energy Epot(MMFF94)=67.4683 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 420.577 g/mol | logS: -4.10424 | SlogP: 3.2531 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.116259 | Sterimol/B1: 2.50094 | Sterimol/B2: 3.18623 | Sterimol/B3: 8.08273 | |||
| Sterimol/B4: 9.15707 | Sterimol/L: 18.7287 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 767.797 | Positive charged surface: 570.571 | Negative charged surface: 192.289 | Volume: 445.25 | |||
| Hydrophobic surface: 667.181 | Hydrophilic surface: 100.616 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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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