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| SMILES: | Oc1cc2CCC3C4CCC([NH2+]CCCCCCO)C4(CCC3c2cc1)C |
| InChI: | InChI=1/C24H37NO2/c1-24-13-12-20-19-9-7-18(27)16-17(19)6-8-21(20)22(24)10-11-23(24)25-14-4-2-3-5-15-26/h7,9,16,20-23,25-27H,2-6,8,10-15H2,1H3/p+1/t20-,21-,22+,23+,24+/m1/s1 |
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Potential Energy Epot(MMFF94)=70.4034 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 372.573 g/mol | logS: -4.76802 | SlogP: 3.73297 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0299198 | Sterimol/B1: 2.00482 | Sterimol/B2: 4.8061 | Sterimol/B3: 4.84259 | |||
| Sterimol/B4: 4.89044 | Sterimol/L: 23.1349 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 688.713 | Positive charged surface: 534.527 | Negative charged surface: 154.186 | Volume: 404.5 | |||
| Hydrophobic surface: 563.7 | Hydrophilic surface: 125.013 | |||||
| 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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