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| SMILES: | O=C1N(CC(=O)N(C2CCCCC2)c2ccccc2)C(=O)NC12CCCCC2C |
| InChI: | InChI=1/C23H31N3O3/c1-17-10-8-9-15-23(17)21(28)25(22(29)24-23)16-20(27)26(18-11-4-2-5-12-18)19-13-6-3-7-14-19/h2,4-5,11-12,17,19H,3,6-10,13-16H2,1H3,(H,24,29)/t17-,23-/m0/s1 |
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Potential Energy Epot(MMFF94)=120.529 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 397.519 g/mol | logS: -5.06898 | SlogP: 3.853 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0974119 | Sterimol/B1: 4.24441 | Sterimol/B2: 4.34359 | Sterimol/B3: 4.5736 | |||
| Sterimol/B4: 6.85757 | Sterimol/L: 15.4798 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 639.789 | Positive charged surface: 442.158 | Negative charged surface: 197.631 | Volume: 387.625 | |||
| Hydrophobic surface: 536.235 | Hydrophilic surface: 103.554 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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.