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| SMILES: | OC(=O)c1n(c2c(cccc2)c1CNC1CCCC(C)C1C)Cc1ccccc1C |
| InChI: | InChI=1/C26H32N2O2/c1-17-10-8-13-23(19(17)3)27-15-22-21-12-6-7-14-24(21)28(25(22)26(29)30)16-20-11-5-4-9-18(20)2/h4-7,9,11-12,14,17,19,23,27H,8,10,13,15-16H2,1-3H3,(H,29,30)/t17-,19+,23+/m1/s1 |
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Potential Energy Epot(MMFF94)=94.2335 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 404.554 g/mol | logS: -5.86156 | SlogP: 6.14332 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.10297 | Sterimol/B1: 3.54626 | Sterimol/B2: 5.12025 | Sterimol/B3: 6.05181 | |||
| Sterimol/B4: 6.12969 | Sterimol/L: 16.6569 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 668.259 | Positive charged surface: 434.534 | Negative charged surface: 228.58 | Volume: 416.25 | |||
| Hydrophobic surface: 547.861 | Hydrophilic surface: 120.398 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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.