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| SMILES: | o1cccc1-c1nc2c(cccc2)c(c1)C(=O)NCC1[NH+](CCC1)CC |
| InChI: | InChI=1/C21H23N3O2/c1-2-24-11-5-7-15(24)14-22-21(25)17-13-19(20-10-6-12-26-20)23-18-9-4-3-8-16(17)18/h3-4,6,8-10,12-13,15H,2,5,7,11,14H2,1H3,(H,22,25)/p+1/t15-/m0/s1 |
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Potential Energy Epot(MMFF94)=58.537 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 350.442 g/mol | logS: -4.83527 | SlogP: 2.2918 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0409702 | Sterimol/B1: 2.67126 | Sterimol/B2: 4.5014 | Sterimol/B3: 5.06602 | |||
| Sterimol/B4: 8.34151 | Sterimol/L: 15.666 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 634.93 | Positive charged surface: 412.913 | Negative charged surface: 217.433 | Volume: 352.875 | |||
| Hydrophobic surface: 537.829 | Hydrophilic surface: 97.101 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 1 | ||||||
| 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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