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| SMILES: | O(CCCNC(=O)c1cc(NC(=O)C(C)C)ccc1N1CCc2c(C1)cccc2)C |
| InChI: | InChI=1/C24H31N3O3/c1-17(2)23(28)26-20-9-10-22(21(15-20)24(29)25-12-6-14-30-3)27-13-11-18-7-4-5-8-19(18)16-27/h4-5,7-10,15,17H,6,11-14,16H2,1-3H3,(H,25,29)(H,26,28) |
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Potential Energy Epot(MMFF94)=149.719 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 409.53 g/mol | logS: -4.36759 | SlogP: 3.87647 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0781236 | Sterimol/B1: 2.06658 | Sterimol/B2: 4.01701 | Sterimol/B3: 4.38291 | |||
| Sterimol/B4: 13.8513 | Sterimol/L: 18.1922 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 759.991 | Positive charged surface: 555.408 | Negative charged surface: 204.583 | Volume: 414.5 | |||
| Hydrophobic surface: 642.522 | Hydrophilic surface: 117.469 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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.