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| SMILES: | Clc1cc(NC(=O)NC2CC3[NH+](C(C2)CCC3)Cc2occc2)ccc1 |
| InChI: | InChI=1/C20H24ClN3O2/c21-14-4-1-5-15(10-14)22-20(25)23-16-11-17-6-2-7-18(12-16)24(17)13-19-8-3-9-26-19/h1,3-5,8-10,16-18H,2,6-7,11-13H2,(H2,22,23,25)/p+1/t16-,17-,18+ |
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Potential Energy Epot(MMFF94)=13.5959 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 374.892 g/mol | logS: -4.86198 | SlogP: 3.4895 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.09303 | Sterimol/B1: 2.4326 | Sterimol/B2: 5.13991 | Sterimol/B3: 5.34133 | |||
| Sterimol/B4: 5.64297 | Sterimol/L: 18.6704 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 639.938 | Positive charged surface: 378.128 | Negative charged surface: 261.809 | Volume: 360.125 | |||
| Hydrophobic surface: 572.516 | Hydrophilic surface: 67.422 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| 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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