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| SMILES: | O1CCCC1CNC(=O)\C(=C/c1c2c(n(c1)CCOc1cc(ccc1C)C)cccc2)\C#N |
| InChI: | InChI=1/C27H29N3O3/c1-19-9-10-20(2)26(14-19)33-13-11-30-18-22(24-7-3-4-8-25(24)30)15-21(16-28)27(31)29-17-23-6-5-12-32-23/h3-4,7-10,14-15,18,23H,5-6,11-13,17H2,1-2H3,(H,29,31)/b21-15-/t23-/m0/s1 |
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Potential Energy Epot(MMFF94)=104.63 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 443.547 g/mol | logS: -5.78183 | SlogP: 4.80572 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0912141 | Sterimol/B1: 3.14426 | Sterimol/B2: 5.9144 | Sterimol/B3: 7.03661 | |||
| Sterimol/B4: 7.61651 | Sterimol/L: 20.1154 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 802.694 | Positive charged surface: 525.822 | Negative charged surface: 271.549 | Volume: 446.625 | |||
| Hydrophobic surface: 690.25 | Hydrophilic surface: 112.444 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| 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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Ions/Tautomers related molecules: no related molecules available.