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| SMILES: | OCC(NC(=O)C1c2c(-c3c1cccc3)cccc2)C(=O)NC1CCCCC1 |
| InChI: | InChI=1/C23H26N2O3/c26-14-20(22(27)24-15-8-2-1-3-9-15)25-23(28)21-18-12-6-4-10-16(18)17-11-5-7-13-19(17)21/h4-7,10-13,15,20-21,26H,1-3,8-9,14H2,(H,24,27)(H,25,28)/t20-/m1/s1 |
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Potential Energy Epot(MMFF94)=98.8453 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 378.472 g/mol | logS: -5.45699 | SlogP: 2.7249 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0470675 | Sterimol/B1: 3.43644 | Sterimol/B2: 3.67277 | Sterimol/B3: 3.87862 | |||
| Sterimol/B4: 8.00749 | Sterimol/L: 18.6678 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 657.875 | Positive charged surface: 436.367 | Negative charged surface: 210.925 | Volume: 373.5 | |||
| Hydrophobic surface: 564.219 | Hydrophilic surface: 93.656 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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: no related molecules available.