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| SMILES: | O=C(N(Cc1nn(C)c(c1)C)Cc1nc([nH]c1)-c1ccccc1)CC1CCCCC1 |
| InChI: | InChI=1/C24H31N5O/c1-18-13-21(27-28(18)2)16-29(23(30)14-19-9-5-3-6-10-19)17-22-15-25-24(26-22)20-11-7-4-8-12-20/h4,7-8,11-13,15,19H,3,5-6,9-10,14,16-17H2,1-2H3,(H,25,26) |
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Potential Energy Epot(MMFF94)=69.1969 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 405.546 g/mol | logS: -6.11527 | SlogP: 5.50982 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0881477 | Sterimol/B1: 3.2114 | Sterimol/B2: 3.76494 | Sterimol/B3: 4.74295 | |||
| Sterimol/B4: 10.122 | Sterimol/L: 17.8116 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 731.562 | Positive charged surface: 523.285 | Negative charged surface: 208.277 | Volume: 418.125 | |||
| Hydrophobic surface: 645.795 | Hydrophilic surface: 85.767 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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.