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| SMILES: | OC1(CCCC)C(CCC)C([NH2+]C(C1C)c1ccccc1)c1ccccc1 |
| InChI: | InChI=1/C25H35NO/c1-4-6-18-25(27)19(3)23(20-14-9-7-10-15-20)26-24(22(25)13-5-2)21-16-11-8-12-17-21/h7-12,14-17,19,22-24,26-27H,4-6,13,18H2,1-3H3/p+1/t19-,22-,23+,24+,25+/m0/s1 |
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Potential Energy Epot(MMFF94)=65.9989 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 366.569 g/mol | logS: -6.21213 | SlogP: 5.2107 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.381525 | Sterimol/B1: 2.48272 | Sterimol/B2: 3.28446 | Sterimol/B3: 7.11617 | |||
| Sterimol/B4: 10.1893 | Sterimol/L: 15.302 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 678.888 | Positive charged surface: 453.637 | Negative charged surface: 225.251 | Volume: 413.625 | |||
| Hydrophobic surface: 589.613 | Hydrophilic surface: 89.275 | |||||
| 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: 1 | ||||
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