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| SMILES: | S(CC(=O)Nc1ccccc1C)C1=NC(=O)N(C2=C1CCCC2)CC[NH+](CC)CC |
| InChI: | InChI=1/C23H32N4O2S/c1-4-26(5-2)14-15-27-20-13-9-7-11-18(20)22(25-23(27)29)30-16-21(28)24-19-12-8-6-10-17(19)3/h6,8,10,12H,4-5,7,9,11,13-16H2,1-3H3,(H,24,28)/p+1 |
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Potential Energy Epot(MMFF94)=47.7022 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 429.609 g/mol | logS: -5.23133 | SlogP: 3.25362 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0603742 | Sterimol/B1: 2.85276 | Sterimol/B2: 5.80334 | Sterimol/B3: 5.95927 | |||
| Sterimol/B4: 6.20269 | Sterimol/L: 20.9444 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 762.067 | Positive charged surface: 518.253 | Negative charged surface: 243.814 | Volume: 436.75 | |||
| Hydrophobic surface: 595.166 | Hydrophilic surface: 166.901 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 0 | ||||||
| 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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