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| SMILES: | O=C1N\C(=N\C2CCCCC2)\C2(N1c1ccccc1)CCN(CC2)CCc1ccccc1 |
| InChI: | InChI=1/C27H34N4O/c32-26-29-25(28-23-12-6-2-7-13-23)27(31(26)24-14-8-3-9-15-24)17-20-30(21-18-27)19-16-22-10-4-1-5-11-22/h1,3-5,8-11,14-15,23H,2,6-7,12-13,16-21H2,(H,28,29,32) |
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Potential Energy Epot(MMFF94)=524.611 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 430.596 g/mol | logS: -5.7039 | SlogP: 5.02467 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0592021 | Sterimol/B1: 2.88297 | Sterimol/B2: 3.62638 | Sterimol/B3: 4.0552 | |||
| Sterimol/B4: 9.19067 | Sterimol/L: 20.2872 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 706.054 | Positive charged surface: 485.646 | Negative charged surface: 220.409 | Volume: 431 | |||
| Hydrophobic surface: 646.617 | Hydrophilic surface: 59.437 | |||||
| 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: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules
