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| SMILES: | O=C([O-])CCC=1C2=NC(=Cc3[nH]c(C=C4N=C(C=c5[nH]c(cc5C)=C2)C(C C)=C4C)c(CC)c3C)C=1C |
| InChI: | InChI=1/C31H34N4O2/c1-7-21-18(5)27-15-30-22(8-2)17(4)25(34-30)14-26-19(6)23(9-10-31(36)37)28(33-26)12-20-11-16(3)24(32-20)13-29(21)35-27/h11-15,32,34H,7-10H2,1-6H3,(H,36,37)/p-1/b20-12-,24-13-,25-14-,26-14-,27-15-,28-12-,29-13-,30-15- |
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Potential Energy Epot(MMFF94)=47.7403 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 493.631 g/mol | logS: -6.12296 | SlogP: 3.96091 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.034705 | Sterimol/B1: 2.19177 | Sterimol/B2: 2.68716 | Sterimol/B3: 4.21928 | |||
| Sterimol/B4: 13.0428 | Sterimol/L: 18.0294 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 781.645 | Positive charged surface: 467.414 | Negative charged surface: 314.231 | Volume: 498.625 | |||
| Hydrophobic surface: 619.124 | Hydrophilic surface: 162.521 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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