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| SMILES: | Oc1cc2C34C(C([NH+](CC3)CCc3cc(N)ccc3)Cc2cc1)CCCC4 |
| InChI: | InChI=1/C24H30N2O/c25-19-5-3-4-17(14-19)9-12-26-13-11-24-10-2-1-6-21(24)23(26)15-18-7-8-20(27)16-22(18)24/h3-5,7-8,14,16,21,23,27H,1-2,6,9-13,15,25H2/p+1/t21-,23+,24+/m0/s1 |
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Potential Energy Epot(MMFF94)=83.8233 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 363.525 g/mol | logS: -4.73791 | SlogP: 2.85834 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.103765 | Sterimol/B1: 3.83999 | Sterimol/B2: 3.97762 | Sterimol/B3: 4.35508 | |||
| Sterimol/B4: 6.92954 | Sterimol/L: 16.6509 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 633.635 | Positive charged surface: 461.613 | Negative charged surface: 172.023 | Volume: 382 | |||
| Hydrophobic surface: 511.599 | Hydrophilic surface: 122.036 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| 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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