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| SMILES: | Clc1cc(NC(=O)CC2NC3C(NC2=O)CCCC3)ccc1 |
| InChI: | InChI=1/C16H20ClN3O2/c17-10-4-3-5-11(8-10)18-15(21)9-14-16(22)20-13-7-2-1-6-12(13)19-14/h3-5,8,12-14,19H,1-2,6-7,9H2,(H,18,21)(H,20,22)/t12-,13-,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=78.4719 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 321.808 g/mol | logS: -3.24745 | SlogP: 2.0678 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0928405 | Sterimol/B1: 2.91099 | Sterimol/B2: 3.42371 | Sterimol/B3: 5.56909 | |||
| Sterimol/B4: 6.87644 | Sterimol/L: 15.0953 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 549.89 | Positive charged surface: 331.666 | Negative charged surface: 218.224 | Volume: 294.875 | |||
| Hydrophobic surface: 436.875 | Hydrophilic surface: 113.015 | |||||
| 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: no related molecules available.