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| SMILES: | Oc1ccc(cc1)CC(NC(=O)C([NH3+])C)C(=O)NC(Cc1ccccc1)C(=O)N |
| InChI: | InChI=1/C21H26N4O4/c1-13(22)20(28)25-18(12-15-7-9-16(26)10-8-15)21(29)24-17(19(23)27)11-14-5-3-2-4-6-14/h2-10,13,17-18,26H,11-12,22H2,1H3,(H2,23,27)(H,24,29)(H,25,28)/p+1/t13-,17+,18+/m1/s1 |
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Potential Energy Epot(MMFF94)=78.8566 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 399.471 g/mol | logS: -3.50521 | SlogP: -0.73736 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.224595 | Sterimol/B1: 2.24489 | Sterimol/B2: 2.96681 | Sterimol/B3: 7.50905 | |||
| Sterimol/B4: 9.43104 | Sterimol/L: 14.6958 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 691.769 | Positive charged surface: 451.312 | Negative charged surface: 240.457 | Volume: 392.75 | |||
| Hydrophobic surface: 435.351 | Hydrophilic surface: 256.418 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| 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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