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| SMILES: | OC1(CCC)C(CCC)C([NH2+]C(C1C)c1ccccc1)c1ccccc1 |
| InChI: | InChI=1/C24H33NO/c1-4-12-21-23(20-15-10-7-11-16-20)25-22(19-13-8-6-9-14-19)18(3)24(21,26)17-5-2/h6-11,13-16,18,21-23,25-26H,4-5,12,17H2,1-3H3/p+1/t18-,21-,22-,23+,24+/m0/s1 |
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Potential Energy Epot(MMFF94)=75.301 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 352.542 g/mol | logS: -5.69691 | SlogP: 4.8206 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.27383 | Sterimol/B1: 2.50677 | Sterimol/B2: 6.09328 | Sterimol/B3: 6.50766 | |||
| Sterimol/B4: 7.00231 | Sterimol/L: 15.4364 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 644.231 | Positive charged surface: 430.309 | Negative charged surface: 213.922 | Volume: 393.125 | |||
| Hydrophobic surface: 553.481 | Hydrophilic surface: 90.75 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | 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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