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| SMILES: | O(C)c1cc(NC(=O)C(NC(=O)C(NC(OCc2ccccc2)=O)Cc2ccccc2)CCCNC(=[ NH2+])N)cc2c1cccc2 |
| InChI: | InChI=1/C34H38N6O5/c1-44-30-21-26(20-25-15-8-9-16-27(25)30)38-31(41)28(17-10-18-37-33(35)36)39-32(42)29(19-23-11-4-2-5-12-23)40-34(43)45-22-24-13-6-3-7-14-24/h2-9,11-16,20-21,28-29H,10,17-19,22H2,1H3,(H,38,41)(H,39,42)(H,40,43)(H4,35,36,37)/p+1/t28-,29+/m0/s1 |
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Potential Energy Epot(MMFF94)=27.0831 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 611.723 g/mol | logS: -8.23415 | SlogP: 2.51937 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.155087 | Sterimol/B1: 3.20151 | Sterimol/B2: 5.11082 | Sterimol/B3: 9.95625 | |||
| Sterimol/B4: 10.6615 | Sterimol/L: 22.8605 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 1042.27 | Positive charged surface: 685.408 | Negative charged surface: 347.215 | Volume: 600.125 | |||
| Hydrophobic surface: 767.635 | Hydrophilic surface: 274.635 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 3 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
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