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| SMILES: | O=C1Nc2c(N(C1)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)[O-])cccc2 |
| InChI: | InChI=1/C21H30N4O5/c1-12(2)9-15(19(27)23-16(20(28)29)10-13(3)4)24-21(30)25-11-18(26)22-14-7-5-6-8-17(14)25/h5-8,12-13,15-16H,9-11H2,1-4H3,(H,22,26)(H,23,27)(H,24,30)(H,28,29)/p-1/t15-,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=70.4919 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 417.486 g/mol | logS: -5.22083 | SlogP: 0.8502 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0926866 | Sterimol/B1: 2.15021 | Sterimol/B2: 2.53387 | Sterimol/B3: 4.95139 | |||
| Sterimol/B4: 10.8895 | Sterimol/L: 17.4287 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 705.793 | Positive charged surface: 436.789 | Negative charged surface: 269.004 | Volume: 404 | |||
| Hydrophobic surface: 433.59 | Hydrophilic surface: 272.203 | |||||
| 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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