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| SMILES: | o1cccc1C(=O)NCC(=O)N(C(C(=O)NC1CCCCC1)c1ccncc1)CCc1ccccc1 |
| InChI: | InChI=1/C28H32N4O4/c33-25(20-30-27(34)24-12-7-19-36-24)32(18-15-21-8-3-1-4-9-21)26(22-13-16-29-17-14-22)28(35)31-23-10-5-2-6-11-23/h1,3-4,7-9,12-14,16-17,19,23,26H,2,5-6,10-11,15,18,20H2,(H,30,34)(H,31,35)/t26-/m0/s1 |
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Potential Energy Epot(MMFF94)=126.027 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 488.588 g/mol | logS: -5.332 | SlogP: 3.76137 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0709794 | Sterimol/B1: 2.51251 | Sterimol/B2: 4.33976 | Sterimol/B3: 4.58515 | |||
| Sterimol/B4: 12.453 | Sterimol/L: 20.9187 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 785.174 | Positive charged surface: 507.615 | Negative charged surface: 277.559 | Volume: 476.125 | |||
| Hydrophobic surface: 672.022 | Hydrophilic surface: 113.152 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.