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| SMILES: | O=C1N(CC(=O)NC2CCCc3c2cccc3)C(=O)NC12CCCCC2C |
| InChI: | InChI=1/C21H27N3O3/c1-14-7-4-5-12-21(14)19(26)24(20(27)23-21)13-18(25)22-17-11-6-9-15-8-2-3-10-16(15)17/h2-3,8,10,14,17H,4-7,9,11-13H2,1H3,(H,22,25)(H,23,27)/t14-,17+,21+/m0/s1 |
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Potential Energy Epot(MMFF94)=49.4929 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 369.465 g/mol | logS: -4.54873 | SlogP: 2.77637 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0815779 | Sterimol/B1: 2.0802 | Sterimol/B2: 3.21753 | Sterimol/B3: 6.07036 | |||
| Sterimol/B4: 6.56588 | Sterimol/L: 16.7287 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 612.534 | Positive charged surface: 412.873 | Negative charged surface: 199.661 | Volume: 358.375 | |||
| Hydrophobic surface: 491.24 | Hydrophilic surface: 121.294 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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.