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| SMILES: | O=C1Nc2c(N(C1)C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)[O-])C)cccc2 |
| InChI: | InChI=1/C21H22N4O5/c1-13(20(28)29)22-19(27)16(11-14-7-3-2-4-8-14)24-21(30)25-12-18(26)23-15-9-5-6-10-17(15)25/h2-10,13,16H,11-12H2,1H3,(H,22,27)(H,23,26)(H,24,30)(H,28,29)/p-1/t13-,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=82.0122 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 409.422 g/mol | logS: -4.25857 | SlogP: 0.02057 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0563775 | Sterimol/B1: 2.54911 | Sterimol/B2: 2.89583 | Sterimol/B3: 4.44907 | |||
| Sterimol/B4: 10.9742 | Sterimol/L: 17.4461 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 664.832 | Positive charged surface: 368.214 | Negative charged surface: 296.618 | Volume: 378.25 | |||
| Hydrophobic surface: 439.826 | Hydrophilic surface: 225.006 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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