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| SMILES: | O=C(NCC(C1CCCCC1)c1ccccc1)c1ccc(cc1)C |
| InChI: | InChI=1/C22H27NO/c1-17-12-14-20(15-13-17)22(24)23-16-21(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2,4-5,8-9,12-15,19,21H,3,6-7,10-11,16H2,1H3,(H,23,24)/t21-/m0/s1 |
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Potential Energy Epot(MMFF94)=70.1411 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 321.464 g/mol | logS: -6.51013 | SlogP: 5.08892 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0771823 | Sterimol/B1: 2.60441 | Sterimol/B2: 4.70771 | Sterimol/B3: 4.99272 | |||
| Sterimol/B4: 6.72155 | Sterimol/L: 17.4569 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 613.505 | Positive charged surface: 398.684 | Negative charged surface: 214.821 | Volume: 344.125 | |||
| Hydrophobic surface: 576.257 | Hydrophilic surface: 37.248 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.