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| SMILES: | o1cccc1C([NH+]1CCCCC1)CNC(=O)c1cc(O)nc2c1cccc2 |
| InChI: | InChI=1/C21H23N3O3/c25-20-13-16(15-7-2-3-8-17(15)23-20)21(26)22-14-18(19-9-6-12-27-19)24-10-4-1-5-11-24/h2-3,6-9,12-13,18H,1,4-5,10-11,14H2,(H,22,26)(H,23,25)/p+1/t18-/m0/s1 |
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Potential Energy Epot(MMFF94)=19.5812 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 366.441 g/mol | logS: -4.21598 | SlogP: 2.1688 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.155918 | Sterimol/B1: 3.0813 | Sterimol/B2: 3.17673 | Sterimol/B3: 5.9752 | |||
| Sterimol/B4: 7.15583 | Sterimol/L: 15.8229 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 619.696 | Positive charged surface: 404.472 | Negative charged surface: 211.346 | Volume: 357.875 | |||
| Hydrophobic surface: 503.513 | Hydrophilic surface: 116.183 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 1 | ||||||
| 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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