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| SMILES: | Oc1ccc2c(cccc2)c1\C=N\NC(=O)c1n[nH]c2c1CC(CC2)C(CC)(C)C |
| InChI: | InChI=1/C24H28N4O2/c1-4-24(2,3)16-10-11-20-18(13-16)22(27-26-20)23(30)28-25-14-19-17-8-6-5-7-15(17)9-12-21(19)29/h5-9,12,14,16,29H,4,10-11,13H2,1-3H3,(H,26,27)(H,28,30)/b25-14+/t16-/m1/s1 |
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Potential Energy Epot(MMFF94)=152.161 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 404.514 g/mol | logS: -7.30795 | SlogP: 4.57344 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0171382 | Sterimol/B1: 3.23251 | Sterimol/B2: 3.40481 | Sterimol/B3: 3.67898 | |||
| Sterimol/B4: 7.75289 | Sterimol/L: 21.5113 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 690.429 | Positive charged surface: 448.474 | Negative charged surface: 231.407 | Volume: 398.5 | |||
| Hydrophobic surface: 468.631 | Hydrophilic surface: 221.798 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.