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| SMILES: | O=C(C(=O)NC(C)c1ccccc1)c1c2c(n(c1)CC(=O)N1CCCCC1)cccc2 |
| InChI: | InChI=1/C25H27N3O3/c1-18(19-10-4-2-5-11-19)26-25(31)24(30)21-16-28(22-13-7-6-12-20(21)22)17-23(29)27-14-8-3-9-15-27/h2,4-7,10-13,16,18H,3,8-9,14-15,17H2,1H3,(H,26,31)/t18-/m0/s1 |
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Potential Energy Epot(MMFF94)=90.7035 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 417.509 g/mol | logS: -4.96211 | SlogP: 4.0758 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0473353 | Sterimol/B1: 2.28651 | Sterimol/B2: 3.44573 | Sterimol/B3: 5.09121 | |||
| Sterimol/B4: 9.77818 | Sterimol/L: 20.0028 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 732.718 | Positive charged surface: 456.069 | Negative charged surface: 269.872 | Volume: 413.25 | |||
| Hydrophobic surface: 618.783 | Hydrophilic surface: 113.935 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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.