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| SMILES: | O=C(Nc1cc(CN(C(=O)c2cc(ccc2)C)C2CC2)c(N(C)C)cc1)C1CCCC1 |
| InChI: | InChI=1/C26H33N3O2/c1-18-7-6-10-20(15-18)26(31)29(23-12-13-23)17-21-16-22(11-14-24(21)28(2)3)27-25(30)19-8-4-5-9-19/h6-7,10-11,14-16,19,23H,4-5,8-9,12-13,17H2,1-3H3,(H,27,30) |
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Potential Energy Epot(MMFF94)=259.333 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 419.569 g/mol | logS: -5.68802 | SlogP: 5.26092 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.236448 | Sterimol/B1: 2.22476 | Sterimol/B2: 4.19008 | Sterimol/B3: 6.35962 | |||
| Sterimol/B4: 11.6895 | Sterimol/L: 16.4408 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 733.482 | Positive charged surface: 527.605 | Negative charged surface: 205.876 | Volume: 432.25 | |||
| Hydrophobic surface: 635.431 | Hydrophilic surface: 98.051 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.