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| SMILES: | O=C([O-])C(NC(=O)NCCCn1ccnc1)CC(C)C |
| InChI: | InChI=1/C13H22N4O3/c1-10(2)8-11(12(18)19)16-13(20)15-4-3-6-17-7-5-14-9-17/h5,7,9-11H,3-4,6,8H2,1-2H3,(H,18,19)(H2,15,16,20)/p-1/t11-/m0/s1 |
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Potential Energy Epot(MMFF94)=-2.2443 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 281.336 g/mol | logS: -1.91438 | SlogP: 0.0034 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0657545 | Sterimol/B1: 2.48807 | Sterimol/B2: 2.50767 | Sterimol/B3: 4.54194 | |||
| Sterimol/B4: 7.19458 | Sterimol/L: 16.2608 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 555.92 | Positive charged surface: 389.945 | Negative charged surface: 165.975 | Volume: 277.75 | |||
| Hydrophobic surface: 344.531 | Hydrophilic surface: 211.389 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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