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| SMILES: | O(Cc1ccccc1)C(=O)NCCCCCC(=O)N1CCN(CC1)c1nc2c(cc1)cccc2 |
| InChI: | InChI=1/C27H32N4O3/c32-26(13-5-2-8-16-28-27(33)34-21-22-9-3-1-4-10-22)31-19-17-30(18-20-31)25-15-14-23-11-6-7-12-24(23)29-25/h1,3-4,6-7,9-12,14-15H,2,5,8,13,16-21H2,(H,28,33) |
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Potential Energy Epot(MMFF94)=110.984 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 460.578 g/mol | logS: -4.93203 | SlogP: 4.6366 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0306444 | Sterimol/B1: 3.43543 | Sterimol/B2: 3.59 | Sterimol/B3: 5.23948 | |||
| Sterimol/B4: 5.61549 | Sterimol/L: 27.9519 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 841.363 | Positive charged surface: 578.244 | Negative charged surface: 258.265 | Volume: 461.875 | |||
| Hydrophobic surface: 712.162 | Hydrophilic surface: 129.201 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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.