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| SMILES: | O=C1N(C(Cc2ccccc2)C(=O)NC(C)c2ccccc2)C(=O)C2C1C1CC2CC1 |
| InChI: | InChI=1/C26H28N2O3/c1-16(18-10-6-3-7-11-18)27-24(29)21(14-17-8-4-2-5-9-17)28-25(30)22-19-12-13-20(15-19)23(22)26(28)31/h2-11,16,19-23H,12-15H2,1H3,(H,27,29)/t16-,19-,20+,21+,22-,23+/m1/s1 |
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Potential Energy Epot(MMFF94)=113.27 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 416.521 g/mol | logS: -5.79928 | SlogP: 3.60167 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.131773 | Sterimol/B1: 2.07423 | Sterimol/B2: 5.7929 | Sterimol/B3: 6.43544 | |||
| Sterimol/B4: 7.18073 | Sterimol/L: 15.4603 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 674.401 | Positive charged surface: 413.18 | Negative charged surface: 261.221 | Volume: 407 | |||
| Hydrophobic surface: 602.353 | Hydrophilic surface: 72.048 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| 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.