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| SMILES: | O=C(NNC(=O)CCc1c2c([nH]c1)cccc2)c1cc2nc(n(c2cc1)CC)C |
| InChI: | InChI=1/C22H23N5O2/c1-3-27-14(2)24-19-12-15(8-10-20(19)27)22(29)26-25-21(28)11-9-16-13-23-18-7-5-4-6-17(16)18/h4-8,10,12-13,23H,3,9,11H2,1-2H3,(H,25,28)(H,26,29) |
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Potential Energy Epot(MMFF94)=69.8946 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 389.459 g/mol | logS: -4.4499 | SlogP: 3.50609 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0307377 | Sterimol/B1: 2.17147 | Sterimol/B2: 3.74764 | Sterimol/B3: 3.78931 | |||
| Sterimol/B4: 5.74797 | Sterimol/L: 22.1513 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 698.039 | Positive charged surface: 423.015 | Negative charged surface: 270.837 | Volume: 376.25 | |||
| Hydrophobic surface: 499.917 | Hydrophilic surface: 198.122 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.