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| SMILES: | O(CC)c1cc2C=C(CN(CCO)C(=O)NC3CCCCC3)C(=O)Nc2cc1 |
| InChI: | InChI=1/C21H29N3O4/c1-2-28-18-8-9-19-15(13-18)12-16(20(26)23-19)14-24(10-11-25)21(27)22-17-6-4-3-5-7-17/h8-9,12-13,17,25H,2-7,10-11,14H2,1H3,(H,22,27)(H,23,26) |
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Potential Energy Epot(MMFF94)=31.182 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 387.48 g/mol | logS: -3.77877 | SlogP: 2.7574 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0536973 | Sterimol/B1: 3.35197 | Sterimol/B2: 3.37671 | Sterimol/B3: 3.88755 | |||
| Sterimol/B4: 8.68383 | Sterimol/L: 17.8578 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 678.633 | Positive charged surface: 510.663 | Negative charged surface: 167.97 | Volume: 380.25 | |||
| Hydrophobic surface: 530.444 | Hydrophilic surface: 148.189 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | 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.