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| SMILES: | O=C1NCCCC1NC(=O)C1N(CCN(C1)C(=O)c1nccnc1)C(=O)c1cccnc1 |
| InChI: | InChI=1/C21H23N7O4/c29-18-15(4-2-6-25-18)26-19(30)17-13-27(21(32)16-12-23-7-8-24-16)9-10-28(17)20(31)14-3-1-5-22-11-14/h1,3,5,7-8,11-12,15,17H,2,4,6,9-10,13H2,(H,25,29)(H,26,30)/t15-,17+/m0/s1 |
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Potential Energy Epot(MMFF94)=263.104 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 437.46 g/mol | logS: -0.68436 | SlogP: -0.7668 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0691707 | Sterimol/B1: 2.79199 | Sterimol/B2: 3.61546 | Sterimol/B3: 4.70844 | |||
| Sterimol/B4: 10.96 | Sterimol/L: 15.3406 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 650.524 | Positive charged surface: 496.673 | Negative charged surface: 153.85 | Volume: 386 | |||
| Hydrophobic surface: 477.095 | Hydrophilic surface: 173.429 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 7 | 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: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.