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| SMILES: | Clc1cc(C(=O)c2ccccc2)c(NC(=O)C[NH2+]C(C)C2C3CC(C2)CC3)cc1 |
| InChI: | InChI=1/C24H27ClN2O2/c1-15(20-12-16-7-8-18(20)11-16)26-14-23(28)27-22-10-9-19(25)13-21(22)24(29)17-5-3-2-4-6-17/h2-6,9-10,13,15-16,18,20,26H,7-8,11-12,14H2,1H3,(H,27,28)/p+1/t15-,16-,18+,20-/m1/s1 |
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Potential Energy Epot(MMFF94)=99.6039 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 411.953 g/mol | logS: -7.05138 | SlogP: 3.8976 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.043123 | Sterimol/B1: 2.42109 | Sterimol/B2: 2.54473 | Sterimol/B3: 5.24198 | |||
| Sterimol/B4: 8.842 | Sterimol/L: 19.7742 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 714.675 | Positive charged surface: 430.895 | Negative charged surface: 283.78 | Volume: 403.25 | |||
| Hydrophobic surface: 626.047 | Hydrophilic surface: 88.628 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| 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: 1 | ||||
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