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| SMILES: | O(C)c1cc(N2N=C(c3c(cccc3)C2=O)C(=O)NC2CCCC(C)C2C)ccc1 |
| InChI: | InChI=1/C24H27N3O3/c1-15-8-6-13-21(16(15)2)25-23(28)22-19-11-4-5-12-20(19)24(29)27(26-22)17-9-7-10-18(14-17)30-3/h4-5,7,9-12,14-16,21H,6,8,13H2,1-3H3,(H,25,28)/t15-,16-,21+/m1/s1 |
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Potential Energy Epot(MMFF94)=145.941 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 405.498 g/mol | logS: -6.3204 | SlogP: 4.0006 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0683428 | Sterimol/B1: 2.47127 | Sterimol/B2: 4.81072 | Sterimol/B3: 5.37191 | |||
| Sterimol/B4: 10.015 | Sterimol/L: 15.0573 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 682.661 | Positive charged surface: 460.724 | Negative charged surface: 221.937 | Volume: 395.5 | |||
| Hydrophobic surface: 569.715 | Hydrophilic surface: 112.946 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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.