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| SMILES: | O=C(NNc1nc(nc(n1)NNC(=O)Cc1ccccc1)Nc1ccc(cc1)C)c1ccncc1 |
| InChI: | InChI=1/C24H23N9O2/c1-16-7-9-19(10-8-16)26-22-27-23(32-30-20(34)15-17-5-3-2-4-6-17)29-24(28-22)33-31-21(35)18-11-13-25-14-12-18/h2-14H,15H2,1H3,(H,30,34)(H,31,35)(H3,26,27,28,29,32,33) |
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Potential Energy Epot(MMFF94)=70.2483 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 469.509 g/mol | logS: -6.48755 | SlogP: 2.76129 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.02511 | Sterimol/B1: 3.48109 | Sterimol/B2: 3.80804 | Sterimol/B3: 4.40583 | |||
| Sterimol/B4: 10.4023 | Sterimol/L: 21.5267 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 797.891 | Positive charged surface: 499.135 | Negative charged surface: 298.755 | Volume: 434.5 | |||
| Hydrophobic surface: 576.31 | Hydrophilic surface: 221.581 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | 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.