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| SMILES: | Clc1c(NC(=O)\C=C(\NNC(=O)C(=O)NC2CCCCC2)/C)cccc1Cl |
| InChI: | InChI=1/C18H22Cl2N4O3/c1-11(10-15(25)22-14-9-5-8-13(19)16(14)20)23-24-18(27)17(26)21-12-6-3-2-4-7-12/h5,8-10,12,23H,2-4,6-7H2,1H3,(H,21,26)(H,22,25)(H,24,27)/b11-10+ |
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Potential Energy Epot(MMFF94)=113.679 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 413.305 g/mol | logS: -5.14785 | SlogP: 2.9054 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0244494 | Sterimol/B1: 2.34378 | Sterimol/B2: 2.65675 | Sterimol/B3: 4.04968 | |||
| Sterimol/B4: 9.39701 | Sterimol/L: 20.4689 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 679.09 | Positive charged surface: 373.933 | Negative charged surface: 305.158 | Volume: 364.125 | |||
| Hydrophobic surface: 544.366 | Hydrophilic surface: 134.724 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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