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| SMILES: | BrC=1C=2N=C(C=c3[nH]c(=CC4=NC(=Cc5[nH]c(C=2)c(C)c5CCC(=O)[O- ])C(CCC(=O)[O-])=C4C)c(C)c3Br)C=1C |
| InChI: | InChI=1/C30H28Br2N4O4/c1-13-17(5-7-27(37)38)23-12-24-18(6-8-28(39)40)14(2)20(34-24)10-25-30(32)16(4)22(36-25)11-26-29(31)15(3)21(35-26)9-19(13)33-23/h9-12,34-35H,5-8H2,1-4H3,(H,37,38)(H,39,40)/p-2/b19-9-,20-10-,21-9-,22-11-,23-12-,24-12-,25-10-,26-11- |
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Potential Energy Epot(MMFF94)=59.2709 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 666.37 g/mol | logS: -7.33781 | SlogP: 2.89481 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.133962 | Sterimol/B1: 2.43267 | Sterimol/B2: 4.98626 | Sterimol/B3: 5.8501 | |||
| Sterimol/B4: 11.8229 | Sterimol/L: 16.8188 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 844.215 | Positive charged surface: 369.662 | Negative charged surface: 474.553 | Volume: 538 | |||
| Hydrophobic surface: 622.575 | Hydrophilic surface: 221.64 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 4 | 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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