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| SMILES: | O1CC(N(C(=O)c2ccccc2C)C12CC(CCC2)C)C(=O)NCCC |
| InChI: | InChI=1/C21H30N2O3/c1-4-12-22-19(24)18-14-26-21(11-7-8-15(2)13-21)23(18)20(25)17-10-6-5-9-16(17)3/h5-6,9-10,15,18H,4,7-8,11-14H2,1-3H3,(H,22,24)/t15-,18-,21+/m0/s1 |
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Potential Energy Epot(MMFF94)=213.628 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 358.482 g/mol | logS: -4.93429 | SlogP: 3.26862 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.165635 | Sterimol/B1: 3.45203 | Sterimol/B2: 4.63097 | Sterimol/B3: 5.24906 | |||
| Sterimol/B4: 6.17752 | Sterimol/L: 15.2879 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 581.136 | Positive charged surface: 428.483 | Negative charged surface: 152.653 | Volume: 360.25 | |||
| Hydrophobic surface: 506.678 | Hydrophilic surface: 74.458 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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.