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| SMILES: | OCCNC(=O)CC1CC[NH+](CC1CC)Cc1c2c([nH]c1)cccc2 |
| InChI: | InChI=1/C20H29N3O2/c1-2-15-13-23(9-7-16(15)11-20(25)21-8-10-24)14-17-12-22-19-6-4-3-5-18(17)19/h3-6,12,15-16,22,24H,2,7-11,13-14H2,1H3,(H,21,25)/p+1/t15-,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=28.8816 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 344.479 g/mol | logS: -2.71949 | SlogP: 1.3639 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0821951 | Sterimol/B1: 2.36193 | Sterimol/B2: 3.68788 | Sterimol/B3: 3.81396 | |||
| Sterimol/B4: 9.64527 | Sterimol/L: 17.7799 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 633.932 | Positive charged surface: 466.802 | Negative charged surface: 163.111 | Volume: 359.5 | |||
| Hydrophobic surface: 492.703 | Hydrophilic surface: 141.229 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | 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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