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| SMILES: | O=C(Nc1ccc(nc1)NC(=O)CCC)CCc1ccccc1 |
| InChI: | InChI=1/C18H21N3O2/c1-2-6-17(22)21-16-11-10-15(13-19-16)20-18(23)12-9-14-7-4-3-5-8-14/h3-5,7-8,10-11,13H,2,6,9,12H2,1H3,(H,20,23)(H,19,21,22) |
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Potential Energy Epot(MMFF94)=63.8554 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 311.385 g/mol | logS: -3.27782 | SlogP: 3.39147 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0205426 | Sterimol/B1: 2.85726 | Sterimol/B2: 3.15843 | Sterimol/B3: 3.38625 | |||
| Sterimol/B4: 4.81665 | Sterimol/L: 21.8944 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 613.76 | Positive charged surface: 418.27 | Negative charged surface: 195.49 | Volume: 313.375 | |||
| Hydrophobic surface: 490.523 | Hydrophilic surface: 123.237 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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: no related molecules available.