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| SMILES: | OC(NC1CC2CCC3C4CCC(C(=O)C)C4(CCC3C2(CC1)C)C)C[NH3+] |
| InChI: | InChI=1/C23H40N2O2/c1-14(26)18-6-7-19-17-5-4-15-12-16(25-21(27)13-24)8-10-22(15,2)20(17)9-11-23(18,19)3/h15-21,25,27H,4-13,24H2,1-3H3/p+1/t15-,16+,17-,18+,19-,20-,21+,22-,23+/m0/s1 |
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Potential Energy Epot(MMFF94)=73.3459 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 377.593 g/mol | logS: -5.51859 | SlogP: 2.7528 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.149075 | Sterimol/B1: 2.13123 | Sterimol/B2: 4.46162 | Sterimol/B3: 4.72963 | |||
| Sterimol/B4: 7.16127 | Sterimol/L: 17.1211 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 628.572 | Positive charged surface: 499.43 | Negative charged surface: 129.143 | Volume: 404.875 | |||
| Hydrophobic surface: 460.917 | Hydrophilic surface: 167.655 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 9 | ||||||
| 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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