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| SMILES: | O(CC)c1c2cc(n(c2ccc1)CCCc1ccccc1)C(=O)NCCCCC |
| InChI: | InChI=1/C25H32N2O2/c1-3-5-9-17-26-25(28)23-19-21-22(15-10-16-24(21)29-4-2)27(23)18-11-14-20-12-7-6-8-13-20/h6-8,10,12-13,15-16,19H,3-5,9,11,14,17-18H2,1-2H3,(H,26,28) |
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Potential Energy Epot(MMFF94)=49.208 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 392.543 g/mol | logS: -5.83599 | SlogP: 5.85917 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.08509 | Sterimol/B1: 3.92504 | Sterimol/B2: 4.25118 | Sterimol/B3: 7.36713 | |||
| Sterimol/B4: 10.2286 | Sterimol/L: 17.4492 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 773.171 | Positive charged surface: 522.659 | Negative charged surface: 243.994 | Volume: 417.75 | |||
| Hydrophobic surface: 689.308 | Hydrophilic surface: 83.863 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.