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| SMILES: | Oc1cc2CCC3C4CCC(C([NH2+]CCN(C)C)C)C4(CCC3c2cc1)C |
| InChI: | InChI=1/C24H38N2O/c1-16(25-13-14-26(3)4)22-9-10-23-21-7-5-17-15-18(27)6-8-19(17)20(21)11-12-24(22,23)2/h6,8,15-16,20-23,25,27H,5,7,9-14H2,1-4H3/p+1/t16-,20-,21-,22+,23-,24+/m0/s1 |
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Potential Energy Epot(MMFF94)=105.889 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 371.589 g/mol | logS: -5.71871 | SlogP: 3.37797 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0438974 | Sterimol/B1: 2.0364 | Sterimol/B2: 3.13734 | Sterimol/B3: 3.84497 | |||
| Sterimol/B4: 6.62807 | Sterimol/L: 21.5417 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 662.528 | Positive charged surface: 532.255 | Negative charged surface: 130.273 | Volume: 407.875 | |||
| Hydrophobic surface: 567.791 | Hydrophilic surface: 94.737 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 6 | ||||||
| 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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