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| SMILES: | O=C\1N(c2ccccc2C)C(=O)NC(=O)/C/1=C(/NCCCn1ccnc1)\C |
| InChI: | InChI=1/C19H21N5O3/c1-13-6-3-4-7-15(13)24-18(26)16(17(25)22-19(24)27)14(2)21-8-5-10-23-11-9-20-12-23/h3-4,6-7,9,11-12,21H,5,8,10H2,1-2H3,(H,22,25,27)/b16-14+ |
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Potential Energy Epot(MMFF94)=66.359 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 367.409 g/mol | logS: -3.25573 | SlogP: 1.99462 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0601625 | Sterimol/B1: 2.34016 | Sterimol/B2: 4.18397 | Sterimol/B3: 4.58296 | |||
| Sterimol/B4: 6.06577 | Sterimol/L: 20.1061 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 629.59 | Positive charged surface: 413.802 | Negative charged surface: 215.788 | Volume: 347.375 | |||
| Hydrophobic surface: 473.885 | Hydrophilic surface: 155.705 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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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