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| SMILES: | O=C1N(C(=O)C2C1C1C(CCCCC1)c1c2[nH]c2c1cccc2)c1ccccc1 |
| InChI: | InChI=1/C25H24N2O2/c28-24-21-17-12-6-2-5-11-16(17)20-18-13-7-8-14-19(18)26-23(20)22(21)25(29)27(24)15-9-3-1-4-10-15/h1,3-4,7-10,13-14,16-17,21-22,26H,2,5-6,11-12H2/t16-,17+,21+,22-/m1/s1 |
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Potential Energy Epot(MMFF94)=154.782 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 384.479 g/mol | logS: -6.78006 | SlogP: 5.1186 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0603566 | Sterimol/B1: 2.98003 | Sterimol/B2: 3.34576 | Sterimol/B3: 5.73292 | |||
| Sterimol/B4: 7.18025 | Sterimol/L: 16.7186 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 608.76 | Positive charged surface: 364.755 | Negative charged surface: 239.72 | Volume: 370.25 | |||
| Hydrophobic surface: 540.211 | Hydrophilic surface: 68.549 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.