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| SMILES: | Clc1nccc(c1)C(=O)NC1CC2N(CC1)C(=O)N(C2=O)c1ccc(cc1)C(C)C |
| InChI: | InChI=1/C22H23ClN4O3/c1-13(2)14-3-5-17(6-4-14)27-21(29)18-12-16(8-10-26(18)22(27)30)25-20(28)15-7-9-24-19(23)11-15/h3-7,9,11,13,16,18H,8,10,12H2,1-2H3,(H,25,28)/t16-,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=75.5553 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 426.904 g/mol | logS: -5.53698 | SlogP: 3.588 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0515685 | Sterimol/B1: 3.87395 | Sterimol/B2: 3.89879 | Sterimol/B3: 3.90576 | |||
| Sterimol/B4: 7.16586 | Sterimol/L: 20.8202 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 680.857 | Positive charged surface: 396.201 | Negative charged surface: 284.656 | Volume: 388.875 | |||
| Hydrophobic surface: 525.958 | Hydrophilic surface: 154.899 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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.