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| SMILES: | O=C1Nc2c(N(C1)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)[O-])cccc2 |
| InChI: | InChI=1/C19H26N4O5/c1-10(2)15(17(25)21-16(11(3)4)18(26)27)22-19(28)23-9-14(24)20-12-7-5-6-8-13(12)23/h5-8,10-11,15-16H,9H2,1-4H3,(H,20,24)(H,21,25)(H,22,28)(H,26,27)/p-1/t15-,16+/m0/s1 |
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Potential Energy Epot(MMFF94)=70.8528 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 389.432 g/mol | logS: -3.56349 | SlogP: 0.07 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0846298 | Sterimol/B1: 2.448 | Sterimol/B2: 4.00382 | Sterimol/B3: 4.78944 | |||
| Sterimol/B4: 8.94846 | Sterimol/L: 18.1809 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 637.86 | Positive charged surface: 378.533 | Negative charged surface: 259.327 | Volume: 369.625 | |||
| Hydrophobic surface: 373.468 | Hydrophilic surface: 264.392 | |||||
| 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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