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| SMILES: | ClCC1c2c3c([nH]cc3C)c(O)cc2N(C1)C(=O)\C=C\c1n(cc(NC(=O)CCC)c 1)C |
| InChI: | InChI=1/C24H27ClN4O3/c1-4-5-20(31)27-16-8-17(28(3)13-16)6-7-21(32)29-12-15(10-25)23-18(29)9-19(30)24-22(23)14(2)11-26-24/h6-9,11,13,15,26,30H,4-5,10,12H2,1-3H3,(H,27,31)/b7-6+/t15-/m0/s1 |
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Potential Energy Epot(MMFF94)=91.7589 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 454.958 g/mol | logS: -4.08342 | SlogP: 5.00062 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0139874 | Sterimol/B1: 2.48469 | Sterimol/B2: 2.64515 | Sterimol/B3: 3.43942 | |||
| Sterimol/B4: 11.0413 | Sterimol/L: 18.975 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 759.583 | Positive charged surface: 471.062 | Negative charged surface: 284.334 | Volume: 428.25 | |||
| Hydrophobic surface: 481.288 | Hydrophilic surface: 278.295 | |||||
| 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: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.