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| SMILES: | O(C(=O)C1CCCN(C1)CC(=O)Nc1ccccc1C#N)CC |
| InChI: | InChI=1/C17H21N3O3/c1-2-23-17(22)14-7-5-9-20(11-14)12-16(21)19-15-8-4-3-6-13(15)10-18/h3-4,6,8,14H,2,5,7,9,11-12H2,1H3,(H,19,21)/t14-/m1/s1 |
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Potential Energy Epot(MMFF94)=76.5168 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 315.373 g/mol | logS: -2.88003 | SlogP: 1.77188 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0256827 | Sterimol/B1: 2.55629 | Sterimol/B2: 4.1238 | Sterimol/B3: 4.5012 | |||
| Sterimol/B4: 5.5955 | Sterimol/L: 19.3008 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 593.334 | Positive charged surface: 402.102 | Negative charged surface: 191.231 | Volume: 307 | |||
| Hydrophobic surface: 434.036 | Hydrophilic surface: 159.298 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | 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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