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| SMILES: | O=C(NCc1ccccc1)C1CC2C([NH+](C1)C)Cc1c3c2cccc3[nH]c1 |
| InChI: | InChI=1/C23H25N3O/c1-26-14-17(23(27)25-12-15-6-3-2-4-7-15)10-19-18-8-5-9-20-22(18)16(13-24-20)11-21(19)26/h2-9,13,17,19,21,24H,10-12,14H2,1H3,(H,25,27)/p+1/t17-,19-,21-/m0/s1 |
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Potential Energy Epot(MMFF94)=67.5554 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 360.481 g/mol | logS: -3.6893 | SlogP: 2.29357 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0434206 | Sterimol/B1: 2.07277 | Sterimol/B2: 3.19973 | Sterimol/B3: 4.25983 | |||
| Sterimol/B4: 8.60326 | Sterimol/L: 18.6291 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 642.917 | Positive charged surface: 432.497 | Negative charged surface: 206.127 | Volume: 367.75 | |||
| Hydrophobic surface: 513.794 | Hydrophilic surface: 129.123 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | 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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