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| SMILES: | O1CC[NH+](CC1)CCNC(=O)CC1CC[NH+](CC1CC)Cc1ccc(OC)cc1O |
| InChI: | InChI=1/C23H37N3O4/c1-3-18-16-26(17-20-4-5-21(29-2)15-22(20)27)8-6-19(18)14-23(28)24-7-9-25-10-12-30-13-11-25/h4-5,15,18-19,27H,3,6-14,16-17H2,1-2H3,(H,24,28)/p+2/t18-,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=79.7241 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 421.582 g/mol | logS: -2.48554 | SlogP: -0.4804 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0658115 | Sterimol/B1: 2.37893 | Sterimol/B2: 3.03197 | Sterimol/B3: 5.75556 | |||
| Sterimol/B4: 9.78943 | Sterimol/L: 20.9392 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 761.89 | Positive charged surface: 636.565 | Negative charged surface: 125.325 | Volume: 440.375 | |||
| Hydrophobic surface: 600.89 | Hydrophilic surface: 161 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 2 | |||
| 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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