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| SMILES: | OC(=O)C(NCCCN(C)C)CC(=O)Nc1cccnc1 |
| InChI: | InChI=1/C14H22N4O3/c1-18(2)8-4-7-16-12(14(20)21)9-13(19)17-11-5-3-6-15-10-11/h3,5-6,10,12,16H,4,7-9H2,1-2H3,(H,17,19)(H,20,21)/t12-/m0/s1 |
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Potential Energy Epot(MMFF94)=69.2216 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 294.355 g/mol | logS: -0.07319 | SlogP: 0.4047 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0637809 | Sterimol/B1: 2.79531 | Sterimol/B2: 3.18722 | Sterimol/B3: 4.36092 | |||
| Sterimol/B4: 9.38896 | Sterimol/L: 15.3944 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 577.519 | Positive charged surface: 465.167 | Negative charged surface: 112.353 | Volume: 288.625 | |||
| Hydrophobic surface: 430.021 | Hydrophilic surface: 147.498 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 0 | 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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Ions/Tautomers related molecules
