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| SMILES: | OC1CCC(NC(=O)C2CC3C([NH+](C2)C)Cc2c4c3cccc4n(c2)C(C)C)CC1 |
| InChI: | InChI=1/C25H35N3O2/c1-15(2)28-14-16-12-23-21(20-5-4-6-22(28)24(16)20)11-17(13-27(23)3)25(30)26-18-7-9-19(29)10-8-18/h4-6,14-15,17-19,21,23,29H,7-13H2,1-3H3,(H,26,30)/p+1/t17-,18-,19+,21-,23-/m1/s1 |
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Potential Energy Epot(MMFF94)=61.5325 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 410.582 g/mol | logS: -3.22321 | SlogP: 2.28027 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0501224 | Sterimol/B1: 2.73751 | Sterimol/B2: 4.43144 | Sterimol/B3: 5.0099 | |||
| Sterimol/B4: 7.5714 | Sterimol/L: 19.0879 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 713.918 | Positive charged surface: 533.13 | Negative charged surface: 176.393 | Volume: 427.125 | |||
| Hydrophobic surface: 558.293 | Hydrophilic surface: 155.625 | |||||
| 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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