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| SMILES: | Oc1ccccc1C1[NH2+]C2C(CCCC2)C(C1)c1ccccc1 |
| InChI: | InChI=1/C21H25NO/c23-21-13-7-5-11-17(21)20-14-18(15-8-2-1-3-9-15)16-10-4-6-12-19(16)22-20/h1-3,5,7-9,11,13,16,18-20,22-23H,4,6,10,12,14H2/p+1/t16-,18-,19+,20-/m1/s1 |
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Potential Energy Epot(MMFF94)=42.5415 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 308.445 g/mol | logS: -4.13928 | SlogP: 3.8385 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.190598 | Sterimol/B1: 3.50219 | Sterimol/B2: 3.52109 | Sterimol/B3: 4.00439 | |||
| Sterimol/B4: 8.14857 | Sterimol/L: 14.4987 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 556.163 | Positive charged surface: 379.84 | Negative charged surface: 176.323 | Volume: 327.875 | |||
| Hydrophobic surface: 507.594 | Hydrophilic surface: 48.569 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| 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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