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| SMILES: | Fc1cc2c(NC(=O)C23NC(C2C3C(=O)N(C2=O)c2ccc(cc2)CCCC)CC(=O)N)c c1 |
| InChI: | InChI=1/C25H25FN4O4/c1-2-3-4-13-5-8-15(9-6-13)30-22(32)20-18(12-19(27)31)29-25(21(20)23(30)33)16-11-14(26)7-10-17(16)28-24(25)34/h5-11,18,20-21,29H,2-4,12H2,1H3,(H2,27,31)(H,28,34)/t18-,20+,21-,25-/m1/s1 |
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Potential Energy Epot(MMFF94)=109.41 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 464.497 g/mol | logS: -6.03974 | SlogP: 2.28017 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0696826 | Sterimol/B1: 2.47467 | Sterimol/B2: 4.03449 | Sterimol/B3: 5.44114 | |||
| Sterimol/B4: 8.21704 | Sterimol/L: 19.9154 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 716.324 | Positive charged surface: 441.926 | Negative charged surface: 274.398 | Volume: 419 | |||
| Hydrophobic surface: 474.223 | Hydrophilic surface: 242.101 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.