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| SMILES: | O(C(=O)C)C1C23C(Nc4c2cccc4)C2N4C(C1C(C2)\C(=C/C)\C4O)C3 |
| InChI: | InChI=1/C21H24N2O3/c1-3-11-12-8-15-18-21(13-6-4-5-7-14(13)22-18)9-16(23(15)20(11)25)17(12)19(21)26-10(2)24/h3-7,12,15-20,22,25H,8-9H2,1-2H3/b11-3+/t12-,15-,16-,17-,18-,19+,20+,21+/m0/s1 |
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Potential Energy Epot(MMFF94)=118.973 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 352.434 g/mol | logS: -2.77387 | SlogP: 2.0211 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.117505 | Sterimol/B1: 3.35651 | Sterimol/B2: 4.16365 | Sterimol/B3: 5.48686 | |||
| Sterimol/B4: 6.10336 | Sterimol/L: 15.0406 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 559.291 | Positive charged surface: 374.755 | Negative charged surface: 184.536 | Volume: 331.75 | |||
| Hydrophobic surface: 447.826 | Hydrophilic surface: 111.465 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| 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.