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| SMILES: | o1cccc1C(=O)NCC(=O)N(CCc1ccccc1)CC(=O)NC1CCCC1 |
| InChI: | InChI=1/C22H27N3O4/c26-20(24-18-9-4-5-10-18)16-25(13-12-17-7-2-1-3-8-17)21(27)15-23-22(28)19-11-6-14-29-19/h1-3,6-8,11,14,18H,4-5,9-10,12-13,15-16H2,(H,23,28)(H,24,26) |
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Potential Energy Epot(MMFF94)=78.2476 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 397.475 g/mol | logS: -4.30702 | SlogP: 2.13947 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0438126 | Sterimol/B1: 2.40083 | Sterimol/B2: 2.60933 | Sterimol/B3: 4.08622 | |||
| Sterimol/B4: 14.1452 | Sterimol/L: 17.6543 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 722.712 | Positive charged surface: 443.4 | Negative charged surface: 279.313 | Volume: 390.625 | |||
| Hydrophobic surface: 599.21 | Hydrophilic surface: 123.502 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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.