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| SMILES: | O(C)c1ccc(cc1)-c1cc2c(NC(=O)C3N(CC(NC(=O)c4nccnc4)C3)C2=O)cc 1 |
| InChI: | InChI=1/C24H21N5O4/c1-33-17-5-2-14(3-6-17)15-4-7-19-18(10-15)24(32)29-13-16(11-21(29)23(31)28-19)27-22(30)20-12-25-8-9-26-20/h2-10,12,16,21H,11,13H2,1H3,(H,27,30)(H,28,31)/t16-,21-/m0/s1 |
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Potential Energy Epot(MMFF94)=170.538 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 443.463 g/mol | logS: -4.18043 | SlogP: 2.1174 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0156288 | Sterimol/B1: 1.969 | Sterimol/B2: 3.45533 | Sterimol/B3: 3.48141 | |||
| Sterimol/B4: 8.82612 | Sterimol/L: 22.7857 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 712.889 | Positive charged surface: 481.121 | Negative charged surface: 220.677 | Volume: 401.375 | |||
| Hydrophobic surface: 534.324 | Hydrophilic surface: 178.565 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | 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: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.