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| SMILES: | O(Cc1ccccc1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)NC(C(C)C)C(OC)= O |
| InChI: | InChI=1/C25H29N3O5/c1-16(2)22(24(30)32-3)28-23(29)21(13-18-14-26-20-12-8-7-11-19(18)20)27-25(31)33-15-17-9-5-4-6-10-17/h4-12,14,16,21-22,26H,13,15H2,1-3H3,(H,27,31)(H,28,29)/t21-,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=95.0585 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 451.523 g/mol | logS: -5.03859 | SlogP: 3.58557 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0610444 | Sterimol/B1: 2.20613 | Sterimol/B2: 4.99735 | Sterimol/B3: 5.5457 | |||
| Sterimol/B4: 6.95085 | Sterimol/L: 19.5807 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 730.976 | Positive charged surface: 476.653 | Negative charged surface: 251.363 | Volume: 435.375 | |||
| Hydrophobic surface: 549.585 | Hydrophilic surface: 181.391 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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.