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| SMILES: | s1cc(nc1NC(=O)CN(C(=O)C1CCCCC1)C1CC1)CC(=O)NC1CC[NH+](CC1)Cc 1ccccc1 |
| InChI: | InChI=1/C29H39N5O3S/c35-26(30-23-13-15-33(16-14-23)18-21-7-3-1-4-8-21)17-24-20-38-29(31-24)32-27(36)19-34(25-11-12-25)28(37)22-9-5-2-6-10-22/h1,3-4,7-8,20,22-23,25H,2,5-6,9-19H2,(H,30,35)(H,31,32,36)/p+1 |
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Potential Energy Epot(MMFF94)=52.3641 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 538.737 g/mol | logS: -6.08612 | SlogP: 2.82547 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0306401 | Sterimol/B1: 2.82956 | Sterimol/B2: 5.37093 | Sterimol/B3: 5.79224 | |||
| Sterimol/B4: 6.182 | Sterimol/L: 25.8448 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 924.76 | Positive charged surface: 651.855 | Negative charged surface: 272.905 | Volume: 535 | |||
| Hydrophobic surface: 743.157 | Hydrophilic surface: 181.603 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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: 1 | Oprea's lead like rule: 0 | ||||
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