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| SMILES: | O1CCCC1CNC(=O)c1cc(NC(=O)CC(C)(C)C)ccc1N1CCCCC1 |
| InChI: | InChI=1/C23H35N3O3/c1-23(2,3)15-21(27)25-17-9-10-20(26-11-5-4-6-12-26)19(14-17)22(28)24-16-18-8-7-13-29-18/h9-10,14,18H,4-8,11-13,15-16H2,1-3H3,(H,24,28)(H,25,27)/t18-/m0/s1 |
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Potential Energy Epot(MMFF94)=154.335 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 401.551 g/mol | logS: -4.86447 | SlogP: 3.9604 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.069369 | Sterimol/B1: 3.17874 | Sterimol/B2: 4.34643 | Sterimol/B3: 5.23093 | |||
| Sterimol/B4: 8.66153 | Sterimol/L: 17.4841 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 714.899 | Positive charged surface: 558.761 | Negative charged surface: 156.137 | Volume: 411.625 | |||
| Hydrophobic surface: 597.51 | Hydrophilic surface: 117.389 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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.