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| SMILES: | O=C(NC1CCCC1)C(N(C(=O)CCC(=O)Nc1cccnc1)c1ccccc1)c1ccncc1 |
| InChI: | InChI=1/C27H29N5O3/c33-24(30-22-9-6-16-29-19-22)12-13-25(34)32(23-10-2-1-3-11-23)26(20-14-17-28-18-15-20)27(35)31-21-7-4-5-8-21/h1-3,6,9-11,14-19,21,26H,4-5,7-8,12-13H2,(H,30,33)(H,31,35)/t26-/m1/s1 |
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Potential Energy Epot(MMFF94)=154.545 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 471.561 g/mol | logS: -3.62136 | SlogP: 4.1241 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0833115 | Sterimol/B1: 2.43091 | Sterimol/B2: 3.24707 | Sterimol/B3: 5.36947 | |||
| Sterimol/B4: 10.041 | Sterimol/L: 20.3392 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 768.518 | Positive charged surface: 560.548 | Negative charged surface: 207.97 | Volume: 457.625 | |||
| Hydrophobic surface: 652.474 | Hydrophilic surface: 116.044 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.