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| SMILES: | O(C)c1ccccc1C1[NH+](CCC2(O)C1CCCC2)CC(=O)NCCC |
| InChI: | InChI=1/C21H32N2O3/c1-3-13-22-19(24)15-23-14-12-21(25)11-7-6-9-17(21)20(23)16-8-4-5-10-18(16)26-2/h4-5,8,10,17,20,25H,3,6-7,9,11-15H2,1-2H3,(H,22,24)/p+1/t17-,20+,21-/m1/s1 |
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Potential Energy Epot(MMFF94)=56.0363 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 361.506 g/mol | logS: -3.47764 | SlogP: 1.5679 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.160858 | Sterimol/B1: 4.22971 | Sterimol/B2: 4.36203 | Sterimol/B3: 4.56421 | |||
| Sterimol/B4: 7.15932 | Sterimol/L: 16.2276 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 648.946 | Positive charged surface: 518.652 | Negative charged surface: 130.294 | Volume: 377.5 | |||
| Hydrophobic surface: 551.039 | Hydrophilic surface: 97.907 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| 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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