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| SMILES: | O(C(=O)c1c2c(nc(-c3ccccc3)c1C)cccc2)CC(=O)NC1CCCCC1C |
| InChI: | InChI=1/C26H28N2O3/c1-17-10-6-8-14-21(17)27-23(29)16-31-26(30)24-18(2)25(19-11-4-3-5-12-19)28-22-15-9-7-13-20(22)24/h3-5,7,9,11-13,15,17,21H,6,8,10,14,16H2,1-2H3,(H,27,29)/t17-,21-/m1/s1 |
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Potential Energy Epot(MMFF94)=111.677 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 416.521 g/mol | logS: -6.75628 | SlogP: 5.06192 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0487677 | Sterimol/B1: 3.45948 | Sterimol/B2: 4.25271 | Sterimol/B3: 4.9035 | |||
| Sterimol/B4: 8.70024 | Sterimol/L: 19.8427 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 727.67 | Positive charged surface: 452.173 | Negative charged surface: 268.465 | Volume: 415.875 | |||
| Hydrophobic surface: 623.148 | Hydrophilic surface: 104.522 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.