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| SMILES: | OC1(N(c2ccccc2)C(=O)Nc2c1cccc2)C(=O)NCC1[NH+](CCC1)CC |
| InChI: | InChI=1/C22H26N4O3/c1-2-25-14-8-11-17(25)15-23-20(27)22(29)18-12-6-7-13-19(18)24-21(28)26(22)16-9-4-3-5-10-16/h3-7,9-10,12-13,17,29H,2,8,11,14-15H2,1H3,(H,23,27)(H,24,28)/p+1/t17-,22+/m0/s1 |
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Potential Energy Epot(MMFF94)=81.3638 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 395.483 g/mol | logS: -4.04754 | SlogP: 1.3787 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.159265 | Sterimol/B1: 3.03383 | Sterimol/B2: 4.81091 | Sterimol/B3: 5.65297 | |||
| Sterimol/B4: 8.72721 | Sterimol/L: 13.7847 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 637.156 | Positive charged surface: 422.055 | Negative charged surface: 215.102 | Volume: 389.75 | |||
| Hydrophobic surface: 492.653 | Hydrophilic surface: 144.503 | |||||
| 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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