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| SMILES: | O=C(N(CC(=O)NCCC(C)C)C1CCCC1)CCC(=O)Nc1ncccc1 |
| InChI: | InChI=1/C21H32N4O3/c1-16(2)12-14-23-20(27)15-25(17-7-3-4-8-17)21(28)11-10-19(26)24-18-9-5-6-13-22-18/h5-6,9,13,16-17H,3-4,7-8,10-12,14-15H2,1-2H3,(H,23,27)(H,22,24,26) |
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Potential Energy Epot(MMFF94)=68.3345 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 388.512 g/mol | logS: -3.15842 | SlogP: 2.7338 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0399887 | Sterimol/B1: 2.12541 | Sterimol/B2: 2.96192 | Sterimol/B3: 4.44213 | |||
| Sterimol/B4: 10.4267 | Sterimol/L: 21.6371 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 730.013 | Positive charged surface: 535.776 | Negative charged surface: 194.237 | Volume: 394.875 | |||
| Hydrophobic surface: 565.075 | Hydrophilic surface: 164.938 | |||||
| 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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Ions/Tautomers related molecules: no related molecules available.