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| SMILES: | OC(CCc1ccccc1C(=O)NC(C)(C)C)C[NH+]1CCCC1C(=O)NC(C)(C)C |
| InChI: | InChI=1/C24H39N3O3/c1-23(2,3)25-21(29)19-11-8-7-10-17(19)13-14-18(28)16-27-15-9-12-20(27)22(30)26-24(4,5)6/h7-8,10-11,18,20,28H,9,12-16H2,1-6H3,(H,25,29)(H,26,30)/p+1/t18-,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=81.7269 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 418.602 g/mol | logS: -4.12698 | SlogP: 1.47037 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.101507 | Sterimol/B1: 2.26865 | Sterimol/B2: 3.52249 | Sterimol/B3: 6.30022 | |||
| Sterimol/B4: 8.19451 | Sterimol/L: 16.9939 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 766.719 | Positive charged surface: 560.989 | Negative charged surface: 205.73 | Volume: 449.25 | |||
| Hydrophobic surface: 599.206 | Hydrophilic surface: 167.513 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| 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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