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| SMILES: | O=C(NCCN1CCCC1)CC(c1ccccc1)c1c2c(n(c1)CC)c(ccc2)CC |
| InChI: | InChI=1/C27H35N3O/c1-3-21-13-10-14-23-25(20-30(4-2)27(21)23)24(22-11-6-5-7-12-22)19-26(31)28-15-18-29-16-8-9-17-29/h5-7,10-14,20,24H,3-4,8-9,15-19H2,1-2H3,(H,28,31)/t24-/m1/s1 |
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Potential Energy Epot(MMFF94)=98.2033 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 417.597 g/mol | logS: -4.75394 | SlogP: 5.22397 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0990888 | Sterimol/B1: 3.70002 | Sterimol/B2: 5.07314 | Sterimol/B3: 5.54237 | |||
| Sterimol/B4: 7.667 | Sterimol/L: 20.7264 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 760.022 | Positive charged surface: 543.237 | Negative charged surface: 212.758 | Volume: 444.5 | |||
| Hydrophobic surface: 677.022 | Hydrophilic surface: 83 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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
