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| SMILES: | o1cccc1CNC(=O)C1C2CC([NH+](C1)CC2)Cn1nnc(c1)CO |
| InChI: | InChI=1/C17H23N5O3/c23-11-13-8-22(20-19-13)9-14-6-12-3-4-21(14)10-16(12)17(24)18-7-15-2-1-5-25-15/h1-2,5,8,12,14,16,23H,3-4,6-7,9-11H2,(H,18,24)/p+1/t12-,14+,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=27.739 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 346.411 g/mol | logS: -1.2587 | SlogP: -0.2277 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.146238 | Sterimol/B1: 2.38815 | Sterimol/B2: 3.38023 | Sterimol/B3: 4.23649 | |||
| Sterimol/B4: 10.8507 | Sterimol/L: 14.5183 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 574.149 | Positive charged surface: 404.022 | Negative charged surface: 170.128 | Volume: 329 | |||
| Hydrophobic surface: 401.622 | Hydrophilic surface: 172.527 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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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