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| SMILES: | O(Cc1ccccc1)c1ccc(NC(=O)C([NH2+]C2CCCCCCC2)C)cc1 |
| InChI: | InChI=1/C24H32N2O2/c1-19(25-21-12-8-3-2-4-9-13-21)24(27)26-22-14-16-23(17-15-22)28-18-20-10-6-5-7-11-20/h5-7,10-11,14-17,19,21,25H,2-4,8-9,12-13,18H2,1H3,(H,26,27)/p+1/t19-/m0/s1 |
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Potential Energy Epot(MMFF94)=86.4482 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 381.54 g/mol | logS: -5.97659 | SlogP: 4.5353 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0374243 | Sterimol/B1: 2.21423 | Sterimol/B2: 3.26129 | Sterimol/B3: 4.67459 | |||
| Sterimol/B4: 6.95705 | Sterimol/L: 23.4802 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 726.345 | Positive charged surface: 494.807 | Negative charged surface: 231.538 | Volume: 410.25 | |||
| Hydrophobic surface: 655.143 | Hydrophilic surface: 71.202 | |||||
| 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: 0 | ||||
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