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| SMILES: | O=C(N(CC(=O)NC1CCCCC1)c1ccccc1)c1[nH]c(cc1)-c1ccccc1 |
| InChI: | InChI=1/C25H27N3O2/c29-24(26-20-12-6-2-7-13-20)18-28(21-14-8-3-9-15-21)25(30)23-17-16-22(27-23)19-10-4-1-5-11-19/h1,3-5,8-11,14-17,20,27H,2,6-7,12-13,18H2,(H,26,29) |
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Potential Energy Epot(MMFF94)=145.272 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 401.51 g/mol | logS: -5.88391 | SlogP: 4.7774 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.078268 | Sterimol/B1: 2.39807 | Sterimol/B2: 3.97209 | Sterimol/B3: 4.59925 | |||
| Sterimol/B4: 9.12068 | Sterimol/L: 16.5345 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 643.82 | Positive charged surface: 382.971 | Negative charged surface: 260.849 | Volume: 398.25 | |||
| Hydrophobic surface: 575.808 | Hydrophilic surface: 68.012 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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.