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| SMILES: | Fc1cc(NC(=O)CN(CC(=O)NC2CCCc3c2cccc3)C)ccc1 |
| InChI: | InChI=1/C21H24FN3O2/c1-25(13-20(26)23-17-9-5-8-16(22)12-17)14-21(27)24-19-11-4-7-15-6-2-3-10-18(15)19/h2-3,5-6,8-10,12,19H,4,7,11,13-14H2,1H3,(H,23,26)(H,24,27)/t19-/m1/s1 |
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Potential Energy Epot(MMFF94)=123.778 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 369.44 g/mol | logS: -4.62117 | SlogP: 2.98527 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.047139 | Sterimol/B1: 3.26994 | Sterimol/B2: 4.46536 | Sterimol/B3: 4.77646 | |||
| Sterimol/B4: 5.49538 | Sterimol/L: 19.6402 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 642.644 | Positive charged surface: 421.102 | Negative charged surface: 221.542 | Volume: 356.875 | |||
| Hydrophobic surface: 567.335 | Hydrophilic surface: 75.309 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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.