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| SMILES: | Oc1n[nH]c(C)c1C(C1C(=NNC1=O)C)c1c2c(n(c1)Cc1ccccc1)cccc2 |
| InChI: | InChI=1/C24H23N5O2/c1-14-20(23(30)27-25-14)22(21-15(2)26-28-24(21)31)18-13-29(12-16-8-4-3-5-9-16)19-11-7-6-10-17(18)19/h3-11,13,20,22H,12H2,1-2H3,(H,27,30)(H2,26,28,31)/t20-,22+/m0/s1 |
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Potential Energy Epot(MMFF94)=107.428 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 413.481 g/mol | logS: -4.33621 | SlogP: 3.94692 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.198208 | Sterimol/B1: 4.29921 | Sterimol/B2: 4.58665 | Sterimol/B3: 5.61645 | |||
| Sterimol/B4: 7.06667 | Sterimol/L: 14.6195 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 635.222 | Positive charged surface: 366.644 | Negative charged surface: 266.366 | Volume: 394.375 | |||
| Hydrophobic surface: 433.539 | Hydrophilic surface: 201.683 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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