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| SMILES: | O=C(NC(CC)C)c1cc(NC(=O)NCc2ccccc2)ccc1N1CCCC1 |
| InChI: | InChI=1/C23H30N4O2/c1-3-17(2)25-22(28)20-15-19(11-12-21(20)27-13-7-8-14-27)26-23(29)24-16-18-9-5-4-6-10-18/h4-6,9-12,15,17H,3,7-8,13-14,16H2,1-2H3,(H,25,28)(H2,24,26,29)/t17-/m1/s1 |
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Potential Energy Epot(MMFF94)=120.863 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 394.519 g/mol | logS: -4.6782 | SlogP: 4.4032 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0591 | Sterimol/B1: 2.14106 | Sterimol/B2: 2.44936 | Sterimol/B3: 5.468 | |||
| Sterimol/B4: 10.7692 | Sterimol/L: 18.4212 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 733.56 | Positive charged surface: 516.218 | Negative charged surface: 217.342 | Volume: 402.375 | |||
| Hydrophobic surface: 589.846 | Hydrophilic surface: 143.714 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.