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| SMILES: | O=C(Nc1cc2c(nc(cc2N)C)cc1)C(CC=C)(CC=C)C(=O)Nc1cc2c(nc(cc2N) C)cc1 |
| InChI: | InChI=1/C29H30N6O2/c1-5-11-29(12-6-2,27(36)34-19-7-9-25-21(15-19)23(30)13-17(3)32-25)28(37)35-20-8-10-26-22(16-20)24(31)14-18(4)33-26/h5-10,13-16H,1-2,11-12H2,3-4H3,(H2,30,32)(H2,31,33)(H,34,36)(H,35,37) |
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Potential Energy Epot(MMFF94)=169.436 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 494.599 g/mol | logS: -6.47016 | SlogP: 5.28004 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.073752 | Sterimol/B1: 2.52068 | Sterimol/B2: 5.55649 | Sterimol/B3: 6.13775 | |||
| Sterimol/B4: 7.04859 | Sterimol/L: 22.8216 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 823.98 | Positive charged surface: 508.174 | Negative charged surface: 304.074 | Volume: 478.375 | |||
| Hydrophobic surface: 578.74 | Hydrophilic surface: 245.24 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | 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.