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| SMILES: | s1c2CCCc2cc1C(=O)N(CCC)C=1C(=O)NC(=O)N(Cc2ccccc2)C=1N |
| InChI: | InChI=1/C22H24N4O3S/c1-2-11-25(21(28)17-12-15-9-6-10-16(15)30-17)18-19(23)26(22(29)24-20(18)27)13-14-7-4-3-5-8-14/h3-5,7-8,12H,2,6,9-11,13,23H2,1H3,(H,24,27,29) |
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Potential Energy Epot(MMFF94)=143.827 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 424.525 g/mol | logS: -4.93035 | SlogP: 3.23514 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0915328 | Sterimol/B1: 2.31215 | Sterimol/B2: 2.43156 | Sterimol/B3: 5.66611 | |||
| Sterimol/B4: 8.98919 | Sterimol/L: 17.9578 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 663.786 | Positive charged surface: 430.808 | Negative charged surface: 232.978 | Volume: 389.75 | |||
| Hydrophobic surface: 484.115 | Hydrophilic surface: 179.671 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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Ions/Tautomers related molecules: no related molecules available.