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| SMILES: | O(CC#C)C1CC(N(CC1)C(=O)c1n(ccc1)C)C(=O)NC(Cc1ccccc1)C(=O)N |
| InChI: | InChI=1/C24H28N4O4/c1-3-14-32-18-11-13-28(24(31)20-10-7-12-27(20)2)21(16-18)23(30)26-19(22(25)29)15-17-8-5-4-6-9-17/h1,4-10,12,18-19,21H,11,13-16H2,2H3,(H2,25,29)(H,26,30)/t18-,19-,21+/m1/s1 |
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Potential Energy Epot(MMFF94)=240.982 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 436.512 g/mol | logS: -3.80934 | SlogP: 1.22008 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.162598 | Sterimol/B1: 2.50275 | Sterimol/B2: 3.37555 | Sterimol/B3: 5.49874 | |||
| Sterimol/B4: 9.09696 | Sterimol/L: 16.6851 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 642.454 | Positive charged surface: 392.467 | Negative charged surface: 249.987 | Volume: 413.25 | |||
| Hydrophobic surface: 484.753 | Hydrophilic surface: 157.701 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.