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| SMILES: | O=C1N(CCCCCCC(=O)NC(C(C)C)c2ccccc2)C(=O)c2c1cccc2 |
| InChI: | InChI=1/C25H30N2O3/c1-18(2)23(19-12-6-5-7-13-19)26-22(28)16-8-3-4-11-17-27-24(29)20-14-9-10-15-21(20)25(27)30/h5-7,9-10,12-15,18,23H,3-4,8,11,16-17H2,1-2H3,(H,26,28)/t23-/m0/s1 |
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Potential Energy Epot(MMFF94)=58.6276 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 406.526 g/mol | logS: -5.6084 | SlogP: 4.8421 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0311328 | Sterimol/B1: 2.89877 | Sterimol/B2: 3.59101 | Sterimol/B3: 4.12898 | |||
| Sterimol/B4: 7.06074 | Sterimol/L: 22.7522 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 744.629 | Positive charged surface: 476.885 | Negative charged surface: 267.744 | Volume: 414 | |||
| Hydrophobic surface: 610.15 | Hydrophilic surface: 134.479 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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.