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| SMILES: | O=C(N(Cc1ccc(cc1)-c1ccccc1-c1[nH]nnn1)C(C(C)C)C(=O)[O-])CCCC |
| InChI: | InChI=1/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/p-1/t22-/m1/s1 |
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Potential Energy Epot(MMFF94)=84.9827 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 434.52 g/mol | logS: -6.71425 | SlogP: 3.0934 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0667461 | Sterimol/B1: 2.2283 | Sterimol/B2: 3.69176 | Sterimol/B3: 5.11209 | |||
| Sterimol/B4: 10.1863 | Sterimol/L: 17.3062 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 722.044 | Positive charged surface: 407.643 | Negative charged surface: 280.569 | Volume: 428.5 | |||
| Hydrophobic surface: 524.701 | Hydrophilic surface: 197.343 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 2 | 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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