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| SMILES: | O=C1Nc2c(cccc2)C12[NH+]1C(CC2C(=O)Nc2ccccc2CC)CCC1 |
| InChI: | InChI=1/C23H25N3O2/c1-2-15-8-3-5-11-19(15)24-21(27)18-14-16-9-7-13-26(16)23(18)17-10-4-6-12-20(17)25-22(23)28/h3-6,8,10-12,16,18H,2,7,9,13-14H2,1H3,(H,24,27)(H,25,28)/p+1/t16-,18-,23-/m0/s1 |
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Potential Energy Epot(MMFF94)=74.8711 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 376.48 g/mol | logS: -4.91446 | SlogP: 2.41377 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.184552 | Sterimol/B1: 1.969 | Sterimol/B2: 4.94545 | Sterimol/B3: 6.28737 | |||
| Sterimol/B4: 6.88679 | Sterimol/L: 15.1791 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 600.124 | Positive charged surface: 409.288 | Negative charged surface: 190.835 | Volume: 375.375 | |||
| Hydrophobic surface: 499.643 | Hydrophilic surface: 100.481 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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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