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| SMILES: | O=C1NC2=C(C(C1C(=O)N)c1ccc(N(C)C)cc1)C(CCC2C(C)C)C |
| InChI: | InChI=1/C22H31N3O2/c1-12(2)16-11-6-13(3)17-18(14-7-9-15(10-8-14)25(4)5)19(21(23)26)22(27)24-20(16)17/h7-10,12-13,16,18-19H,6,11H2,1-5H3,(H2,23,26)(H,24,27)/t13-,16-,18-,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=111.833 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 369.509 g/mol | logS: -4.53639 | SlogP: 3.0237 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.297135 | Sterimol/B1: 2.48965 | Sterimol/B2: 4.37921 | Sterimol/B3: 6.81566 | |||
| Sterimol/B4: 7.22437 | Sterimol/L: 14.4123 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 593.052 | Positive charged surface: 460.942 | Negative charged surface: 132.109 | Volume: 371.75 | |||
| Hydrophobic surface: 425.58 | Hydrophilic surface: 167.472 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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