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| SMILES: | O(CC)c1ccccc1NC(=O)c1c2CCCCc2nc2c1cccc2 |
| InChI: | InChI=1/C22H22N2O2/c1-2-26-20-14-8-7-13-19(20)24-22(25)21-15-9-3-5-11-17(15)23-18-12-6-4-10-16(18)21/h3,5,7-9,11,13-14H,2,4,6,10,12H2,1H3,(H,24,25) |
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Potential Energy Epot(MMFF94)=98.8228 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 346.43 g/mol | logS: -5.40981 | SlogP: 4.76454 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.178056 | Sterimol/B1: 2.32887 | Sterimol/B2: 3.64174 | Sterimol/B3: 6.50097 | |||
| Sterimol/B4: 8.51605 | Sterimol/L: 14.2044 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 616.539 | Positive charged surface: 398.683 | Negative charged surface: 213.109 | Volume: 344.125 | |||
| Hydrophobic surface: 546.423 | Hydrophilic surface: 70.116 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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.