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| SMILES: | O=C([O-])CCc1c=2[nH]c(c1)=CC1=NC(=Cc3[nH]c(C=C4N=C(C=C4C)C=2 )c(CC)c3C)C(CC)=C1C |
| InChI: | InChI=1/C30H32N4O2/c1-6-22-17(4)25-12-21-11-19(8-9-30(35)36)27(32-21)13-20-10-16(3)24(31-20)14-28-23(7-2)18(5)26(34-28)15-29(22)33-25/h10-15,32,34H,6-9H2,1-5H3,(H,35,36)/p-1/b20-13-,21-12-,24-14-,25-12-,26-15-,27-13-,28-14-,29-15- |
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Potential Energy Epot(MMFF94)=45.1815 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 479.604 g/mol | logS: -6.10601 | SlogP: 3.43466 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0351654 | Sterimol/B1: 2.30787 | Sterimol/B2: 3.84321 | Sterimol/B3: 4.19596 | |||
| Sterimol/B4: 11.404 | Sterimol/L: 18.3293 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 766.974 | Positive charged surface: 462.28 | Negative charged surface: 304.693 | Volume: 480.125 | |||
| Hydrophobic surface: 602.659 | Hydrophilic surface: 164.315 | |||||
| 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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