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| SMILES: | O(C)c1cc2c(cc1-c1[nH]c3c(cc(cc3)CC(O)=O)c1CCCCN)cccc2 |
| InChI: | InChI=1/C25H26N2O3/c1-30-23-15-18-7-3-2-6-17(18)14-21(23)25-19(8-4-5-11-26)20-12-16(13-24(28)29)9-10-22(20)27-25/h2-3,6-7,9-10,12,14-15,27H,4-5,8,11,13,26H2,1H3,(H,28,29) |
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Potential Energy Epot(MMFF94)=83.0003 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 402.494 g/mol | logS: -6.15902 | SlogP: 4.90514 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.17742 | Sterimol/B1: 2.33674 | Sterimol/B2: 4.46465 | Sterimol/B3: 8.41792 | |||
| Sterimol/B4: 8.78292 | Sterimol/L: 18.4001 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 718.205 | Positive charged surface: 493.283 | Negative charged surface: 208.834 | Volume: 400.625 | |||
| Hydrophobic surface: 532.281 | Hydrophilic surface: 185.924 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.