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| SMILES: | O=C1Nc2c(cccc2)C12N1C(CC2C(=O)N2CC[NH+](CC2)CC)CCC1 |
| InChI: | InChI=1/C21H28N4O2/c1-2-23-10-12-24(13-11-23)19(26)17-14-15-6-5-9-25(15)21(17)16-7-3-4-8-18(16)22-20(21)27/h3-4,7-8,15,17H,2,5-6,9-14H2,1H3,(H,22,27)/p+1/t15-,17-,21+/m1/s1 |
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Potential Energy Epot(MMFF94)=94.3891 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 369.489 g/mol | logS: -2.68286 | SlogP: 0.3768 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.174379 | Sterimol/B1: 4.05196 | Sterimol/B2: 4.40756 | Sterimol/B3: 5.19653 | |||
| Sterimol/B4: 5.74093 | Sterimol/L: 15.6707 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 579.344 | Positive charged surface: 449.957 | Negative charged surface: 129.388 | Volume: 368.625 | |||
| Hydrophobic surface: 452.548 | Hydrophilic surface: 126.796 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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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