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| SMILES: | OC1(CCCCCC)C(CCC)C([NH2+]C(C1C)c1ccccc1)c1ccccc1 |
| InChI: | InChI=1/C27H39NO/c1-4-6-7-14-20-27(29)21(3)25(22-16-10-8-11-17-22)28-26(24(27)15-5-2)23-18-12-9-13-19-23/h8-13,16-19,21,24-26,28-29H,4-7,14-15,20H2,1-3H3/p+1/t21-,24-,25+,26+,27-/m0/s1 |
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Potential Energy Epot(MMFF94)=61.4414 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 394.623 g/mol | logS: -7.24257 | SlogP: 5.9909 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.147323 | Sterimol/B1: 3.90406 | Sterimol/B2: 4.5416 | Sterimol/B3: 5.29682 | |||
| Sterimol/B4: 8.68125 | Sterimol/L: 18.7225 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 732.078 | Positive charged surface: 507.957 | Negative charged surface: 224.122 | Volume: 447.375 | |||
| Hydrophobic surface: 643.086 | Hydrophilic surface: 88.992 | |||||
| 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: 1 | Oprea's lead like rule: 0 | ||||
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