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| SMILES: | O1CC2=C(C=C3N(Cc4c3nc3c(cccc3)c4\C=N/NC(=O)C([NH3+])Cc3ccc(O )cc3)C2=O)C(O)(CC)C1=O |
| InChI: | InChI=1/C30H27N5O6/c1-2-30(40)22-12-25-26-20(14-35(25)28(38)21(22)15-41-29(30)39)19(18-5-3-4-6-24(18)33-26)13-32-34-27(37)23(31)11-16-7-9-17(36)10-8-16/h3-10,12-13,23,36,40H,2,11,14-15,31H2,1H3,(H,34,37)/p+1/b32-13-/t23-,30-/m0/s1 |
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Potential Energy Epot(MMFF94)=139.142 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 554.583 g/mol | logS: -5.9373 | SlogP: 1.20127 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.170876 | Sterimol/B1: 4.63571 | Sterimol/B2: 5.41372 | Sterimol/B3: 6.88871 | |||
| Sterimol/B4: 7.21354 | Sterimol/L: 19.7667 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 840.005 | Positive charged surface: 518.103 | Negative charged surface: 319.313 | Volume: 505.375 | |||
| Hydrophobic surface: 512.436 | Hydrophilic surface: 327.569 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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