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| SMILES: | O1c2c(OC1)cc1N3C45C(CC[NH+]6C4C(CC3O)(CC5)C=CC6)c1c2 |
| InChI: | InChI=1/C20H22N2O3/c23-17-10-19-3-1-6-21-7-2-13-12-8-15-16(25-11-24-15)9-14(12)22(17)20(13,5-4-19)18(19)21/h1,3,8-9,13,17-18,23H,2,4-7,10-11H2/p+1/t13-,17+,18-,19-,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=96.5126 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 339.415 g/mol | logS: -2.41681 | SlogP: 0.787 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.11818 | Sterimol/B1: 3.54447 | Sterimol/B2: 3.62687 | Sterimol/B3: 3.6975 | |||
| Sterimol/B4: 6.85017 | Sterimol/L: 15.1471 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 518.124 | Positive charged surface: 397.301 | Negative charged surface: 120.822 | Volume: 315.75 | |||
| Hydrophobic surface: 378.867 | Hydrophilic surface: 139.257 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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: 0 | Oprea's lead like rule: 1 | ||||
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