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| SMILES: | O=C(NC(C(C)C)C(=O)NC(CC(C)C)C(=O)[O-])c1n(c2c(cc(cc2)C)c1)C |
| InChI: | InChI=1/C22H31N3O4/c1-12(2)9-16(22(28)29)23-21(27)19(13(3)4)24-20(26)18-11-15-10-14(5)7-8-17(15)25(18)6/h7-8,10-13,16,19H,9H2,1-6H3,(H,23,27)(H,24,26)(H,28,29)/p-1/t16-,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=55.3052 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 400.499 g/mol | logS: -5.06079 | SlogP: 1.88112 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0842159 | Sterimol/B1: 2.31474 | Sterimol/B2: 4.36117 | Sterimol/B3: 5.34869 | |||
| Sterimol/B4: 8.78547 | Sterimol/L: 17.7506 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 696.872 | Positive charged surface: 433.882 | Negative charged surface: 256.701 | Volume: 402.75 | |||
| Hydrophobic surface: 498.684 | Hydrophilic surface: 198.188 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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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