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| SMILES: | OC1(CCC2C3C(CCC12C)c1c(cc(O)cc1)CC3)C[NH2+]Cc1ccccc1 |
| InChI: | InChI=1/C26H33NO2/c1-25-13-11-22-21-10-8-20(28)15-19(21)7-9-23(22)24(25)12-14-26(25,29)17-27-16-18-5-3-2-4-6-18/h2-6,8,10,15,22-24,27-29H,7,9,11-14,16-17H2,1H3/p+1/t22-,23-,24+,25+,26-/m1/s1 |
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Potential Energy Epot(MMFF94)=98.6341 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 392.563 g/mol | logS: -5.72884 | SlogP: 4.00937 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0700319 | Sterimol/B1: 2.01091 | Sterimol/B2: 4.07268 | Sterimol/B3: 4.7057 | |||
| Sterimol/B4: 6.2639 | Sterimol/L: 21.355 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 669.795 | Positive charged surface: 459.006 | Negative charged surface: 210.789 | Volume: 411.5 | |||
| Hydrophobic surface: 570.933 | Hydrophilic surface: 98.862 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 5 | ||||||
| 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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