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| SMILES: | O=C(NC(Cc1c2c([nH]c1)cccc2)C(=O)NC(CC(C)C)C(=O)N)C1N(CCC1)C( =O)C([NH3+])Cc1ccccc1 |
| InChI: | InChI=1/C31H40N6O4/c1-19(2)15-25(28(33)38)35-29(39)26(17-21-18-34-24-12-7-6-11-22(21)24)36-30(40)27-13-8-14-37(27)31(41)23(32)16-20-9-4-3-5-10-20/h3-7,9-12,18-19,23,25-27,34H,8,13-17,32H2,1-2H3,(H2,33,38)(H,35,39)(H,36,40)/p+1/t23-,25+,26+,27+/m1/s1 |
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Potential Energy Epot(MMFF94)=92.9084 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 561.707 g/mol | logS: -6.00823 | SlogP: 1.05554 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.120593 | Sterimol/B1: 2.69768 | Sterimol/B2: 4.1598 | Sterimol/B3: 5.08446 | |||
| Sterimol/B4: 9.28684 | Sterimol/L: 19.7539 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 841.758 | Positive charged surface: 563.309 | Negative charged surface: 275.58 | Volume: 557.375 | |||
| Hydrophobic surface: 623.679 | Hydrophilic surface: 218.079 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| 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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