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| SMILES: | O=C1N(CCCCCC(=O)N2CCC(=CC2)c2ccccc2)C(=O)Nc2c1cccc2 |
| InChI: | InChI=1/C25H27N3O3/c29-23(27-17-14-20(15-18-27)19-9-3-1-4-10-19)13-5-2-8-16-28-24(30)21-11-6-7-12-22(21)26-25(28)31/h1,3-4,6-7,9-12,14H,2,5,8,13,15-18H2,(H,26,31) |
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Potential Energy Epot(MMFF94)=43.9053 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 417.509 g/mol | logS: -4.69979 | SlogP: 4.5506 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.031053 | Sterimol/B1: 3.12794 | Sterimol/B2: 3.33382 | Sterimol/B3: 4.26531 | |||
| Sterimol/B4: 5.86596 | Sterimol/L: 24.1088 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 739.444 | Positive charged surface: 488.222 | Negative charged surface: 251.223 | Volume: 410 | |||
| Hydrophobic surface: 601.159 | Hydrophilic surface: 138.285 | |||||
| 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: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.