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| SMILES: | O=C(NC(C(CC)C)C(=O)N)C(N)Cc1ccccc1 |
| InChI: | InChI=1/C15H23N3O2/c1-3-10(2)13(14(17)19)18-15(20)12(16)9-11-7-5-4-6-8-11/h4-8,10,12-13H,3,9,16H2,1-2H3,(H2,17,19)(H,18,20)/t10-,12-,13-/m1/s1 |
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Potential Energy Epot(MMFF94)=74.2351 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 277.368 g/mol | logS: -2.80837 | SlogP: 0.57257 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0964255 | Sterimol/B1: 2.31175 | Sterimol/B2: 3.38653 | Sterimol/B3: 4.50906 | |||
| Sterimol/B4: 6.68176 | Sterimol/L: 15.0269 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 534.724 | Positive charged surface: 340.18 | Negative charged surface: 194.545 | Volume: 283.5 | |||
| Hydrophobic surface: 337.709 | Hydrophilic surface: 197.015 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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
