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| SMILES: | O(C)c1c2c(ccc1-c1[nH]c3c(cc(cc3)CC(O)=O)c1CCCCN)cccc2 |
| InChI: | InChI=1/C25H26N2O3/c1-30-25-18-7-3-2-6-17(18)10-11-20(25)24-19(8-4-5-13-26)21-14-16(15-23(28)29)9-12-22(21)27-24/h2-3,6-7,9-12,14,27H,4-5,8,13,15,26H2,1H3,(H,28,29) |
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Potential Energy Epot(MMFF94)=84.5119 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: 0.0990113 | Sterimol/B1: 2.00122 | Sterimol/B2: 3.3521 | Sterimol/B3: 5.99611 | |||
| Sterimol/B4: 10.0674 | Sterimol/L: 18.6347 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 702.051 | Positive charged surface: 471.221 | Negative charged surface: 217.226 | Volume: 403 | |||
| Hydrophobic surface: 513.082 | Hydrophilic surface: 188.969 | |||||
| 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.