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| SMILES: | s1ccnc1NC(=O)CN1CCC(NC(=O)C)(CC1)c1ccc(cc1)C |
| InChI: | InChI=1/C19H24N4O2S/c1-14-3-5-16(6-4-14)19(22-15(2)24)7-10-23(11-8-19)13-17(25)21-18-20-9-12-26-18/h3-6,9,12H,7-8,10-11,13H2,1-2H3,(H,22,24)(H,20,21,25) |
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Potential Energy Epot(MMFF94)=89.9985 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 372.493 g/mol | logS: -3.93036 | SlogP: 2.82892 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0863561 | Sterimol/B1: 2.55301 | Sterimol/B2: 3.87749 | Sterimol/B3: 4.66265 | |||
| Sterimol/B4: 8.03182 | Sterimol/L: 19.2574 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 632.794 | Positive charged surface: 416.946 | Negative charged surface: 215.848 | Volume: 352.75 | |||
| Hydrophobic surface: 535.44 | Hydrophilic surface: 97.354 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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
