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| SMILES: | o1c(nc(C[NH+]2CC(CCC2)C(=O)NC(C)c2ccccc2)c1C)-c1ccc(cc1)CC |
| InChI: | InChI=1/C27H33N3O2/c1-4-21-12-14-23(15-13-21)27-29-25(20(3)32-27)18-30-16-8-11-24(17-30)26(31)28-19(2)22-9-6-5-7-10-22/h5-7,9-10,12-15,19,24H,4,8,11,16-18H2,1-3H3,(H,28,31)/p+1/t19-,24+/m0/s1 |
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Potential Energy Epot(MMFF94)=43.607 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 432.588 g/mol | logS: -6.76412 | SlogP: 4.24659 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0637006 | Sterimol/B1: 2.42992 | Sterimol/B2: 4.01121 | Sterimol/B3: 5.33479 | |||
| Sterimol/B4: 11.2053 | Sterimol/L: 19.725 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 808.378 | Positive charged surface: 546.334 | Negative charged surface: 262.044 | Volume: 454.25 | |||
| Hydrophobic surface: 708.959 | Hydrophilic surface: 99.419 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| 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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