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| SMILES: | O=C(NC1CC(CC(C1)(C)C)(CNC(=O)Nc1ncccn1)C)Nc1ncccn1 |
| InChI: | InChI=1/C20H28N8O2/c1-19(2)10-14(26-18(30)28-16-23-8-5-9-24-16)11-20(3,12-19)13-25-17(29)27-15-21-6-4-7-22-15/h4-9,14H,10-13H2,1-3H3,(H2,21,22,25,27,29)(H2,23,24,26,28,30)/t14-,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=11.8126 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 412.498 g/mol | logS: -4.5395 | SlogP: 2.7948 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0525936 | Sterimol/B1: 2.65345 | Sterimol/B2: 3.89888 | Sterimol/B3: 4.93932 | |||
| Sterimol/B4: 7.88082 | Sterimol/L: 21.3892 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 699.466 | Positive charged surface: 534.776 | Negative charged surface: 164.689 | Volume: 393.375 | |||
| Hydrophobic surface: 488.172 | Hydrophilic surface: 211.294 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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.