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| SMILES: | O=C(Nc1ccc(cc1)C(NCC)=N)Nc1ccc(NC(=O)Nc2ccc(cc2)C(NCC)=N)cc1 |
| InChI: | InChI=1/C26H30N8O2/c1-3-29-23(27)17-5-9-19(10-6-17)31-25(35)33-21-13-15-22(16-14-21)34-26(36)32-20-11-7-18(8-12-20)24(28)30-4-2/h5-16H,3-4H2,1-2H3,(H2,27,29)(H2,28,30)(H2,31,33,35)(H2,32,34,36) |
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Potential Energy Epot(MMFF94)=99.9064 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 486.58 g/mol | logS: -6.46742 | SlogP: 4.84434 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0378947 | Sterimol/B1: 3.37399 | Sterimol/B2: 4.18355 | Sterimol/B3: 5.4193 | |||
| Sterimol/B4: 6.23509 | Sterimol/L: 28.0672 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 868.213 | Positive charged surface: 564.821 | Negative charged surface: 303.393 | Volume: 470.375 | |||
| Hydrophobic surface: 576.768 | Hydrophilic surface: 291.445 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 8 | 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: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.