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| SMILES: | o1cccc1-c1nn(c(c1)C(=O)NCCCN1CCCCC1C)-c1cc(ccc1)C |
| InChI: | InChI=1/C24H30N4O2/c1-18-8-5-10-20(16-18)28-22(17-21(26-28)23-11-6-15-30-23)24(29)25-12-7-14-27-13-4-3-9-19(27)2/h5-6,8,10-11,15-17,19H,3-4,7,9,12-14H2,1-2H3,(H,25,29)/t19-/m0/s1 |
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Potential Energy Epot(MMFF94)=66.5533 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 406.53 g/mol | logS: -5.45541 | SlogP: 4.43502 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0406276 | Sterimol/B1: 2.82233 | Sterimol/B2: 3.14721 | Sterimol/B3: 4.61543 | |||
| Sterimol/B4: 11.8331 | Sterimol/L: 19.1753 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 758.159 | Positive charged surface: 497.26 | Negative charged surface: 260.899 | Volume: 413.75 | |||
| Hydrophobic surface: 677.633 | Hydrophilic surface: 80.526 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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: 0 | Oprea's lead like rule: 1 | ||||
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