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| SMILES: | s1cc(nc1NC(=O)CN(C(=O)c1ccc(cc1)C)C1CC1)CC(=O)NC1CC[NH+](CC1 )Cc1ccccc1 |
| InChI: | InChI=1/C30H35N5O3S/c1-21-7-9-23(10-8-21)29(38)35(26-11-12-26)19-28(37)33-30-32-25(20-39-30)17-27(36)31-24-13-15-34(16-14-24)18-22-5-3-2-4-6-22/h2-10,20,24,26H,11-19H2,1H3,(H,31,36)(H,32,33,37)/p+1 |
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Potential Energy Epot(MMFF94)=78.0637 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 546.716 g/mol | logS: -6.47342 | SlogP: 2.86739 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0777441 | Sterimol/B1: 2.49027 | Sterimol/B2: 2.49185 | Sterimol/B3: 7.77767 | |||
| Sterimol/B4: 10.2235 | Sterimol/L: 20.8893 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 914.76 | Positive charged surface: 603.579 | Negative charged surface: 311.181 | Volume: 541 | |||
| Hydrophobic surface: 742.431 | Hydrophilic surface: 172.329 | |||||
| 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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